logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


ASINEX-ZINC00864468

 MMsINC code: MMs00198997
Type: Neutral
Formula: C24H23NO6
SMILES:   O1CCCC1CN1C(C(C(=O)c2ccc(cc2)C)C(=O)C1=O)c1cc2OCOc2cc1
InChI:   InChI=1/C24H23NO6/c1-14-4-6-15(7-5-14)22(26)20-21(16-8-9-18-19(11-16)31-13-30-18)25(24(28)23(20)27)12-17-3-2-10-29-17/h4-9,11,17,20-21H,2-3,10,12-13H2,1H3/t17-,20-,21+/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=101.422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.449 g/mol  logS: -4.88498  SlogP: 2.94972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147185  Sterimol/B1: 3.94763  Sterimol/B2: 4.54047  Sterimol/B3: 5.34103
  Sterimol/B4: 8.50035  Sterimol/L: 16.6007 
 
 Surface and Volume Properties
  Accessible surface: 688.255  Positive charged surface: 435.685  Negative charged surface: 252.569  Volume: 389.875
  Hydrophobic surface: 535.98  Hydrophilic surface: 152.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00199001
ASINEX-ZINC00864468


MMs00198998
ASINEX-ZINC00864468


MMs00199000
ASINEX-ZINC00864468


MMs00198999
ASINEX-ZINC00864468