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


IBS-ZINC02156486

 MMsINC code: MMs01796858
Type: Neutral
Formula: C24H27NO5
SMILES:   O1c2cc(ccc2OC1)C1N(CCC2(O)C1CCCC2)C(=O)c1ccccc1OC
InChI:   InChI=1/C24H27NO5/c1-28-19-8-3-2-6-17(19)23(26)25-13-12-24(27)11-5-4-7-18(24)22(25)16-9-10-20-21(14-16)30-15-29-20/h2-3,6,8-10,14,18,22,27H,4-5,7,11-13,15H2,1H3/t18-,22-,24-/m1/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)=192.934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.482 g/mol  logS: -4.69217  SlogP: 4.0279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15876  Sterimol/B1: 2.39788  Sterimol/B2: 4.86961  Sterimol/B3: 6.25435
  Sterimol/B4: 7.48763  Sterimol/L: 13.7267 
 
 Surface and Volume Properties
  Accessible surface: 626.439  Positive charged surface: 463.932  Negative charged surface: 162.507  Volume: 381.125
  Hydrophobic surface: 524.859  Hydrophilic surface: 101.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: no related molecules available.