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


AURORAFEINCHEMIE-ZINC04028539

 MMsINC code: MMs00462859
Type: Neutral
Formula: C24H33NO4
SMILES:   O1C2C(C(CNCCc3ccccc3OC)C1=O)C(O)C1(C(C2)=CCCC1C)C
InChI:   InChI=1/C24H33NO4/c1-15-7-6-9-17-13-20-21(22(26)24(15,17)2)18(23(27)29-20)14-25-12-11-16-8-4-5-10-19(16)28-3/h4-5,8-10,15,18,20-22,25-26H,6-7,11-14H2,1-3H3/t15-,18-,20-,21-,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)=103.989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.531 g/mol  logS: -3.50535  SlogP: 3.11227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530234  Sterimol/B1: 2.39691  Sterimol/B2: 3.56631  Sterimol/B3: 4.43513
  Sterimol/B4: 7.69797  Sterimol/L: 18.9652 
 
 Surface and Volume Properties
  Accessible surface: 675.256  Positive charged surface: 487.686  Negative charged surface: 187.571  Volume: 401.125
  Hydrophobic surface: 536.179  Hydrophilic surface: 139.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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


MMs00462860
AURORAFEINCHEMIE-ZINC04028539