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


ENAMINE-ZINC05043637

 MMsINC code: MMs01578324
Type: Neutral
Formula: C23H31NO4
SMILES:   OC12CC3(CC(C1)CC(C3)C2)C(OCC(=O)NC(CCc1ccccc1)C)=O
InChI:   InChI=1/C23H31NO4/c1-16(7-8-17-5-3-2-4-6-17)24-20(25)14-28-21(26)22-10-18-9-19(11-22)13-23(27,12-18)15-22/h2-6,16,18-19,27H,7-15H2,1H3,(H,24,25)/t16-,18-,19+,22+,23-/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)=74.8446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.504 g/mol  logS: -4.08138  SlogP: 2.99837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052565  Sterimol/B1: 2.12323  Sterimol/B2: 2.97694  Sterimol/B3: 4.91823
  Sterimol/B4: 7.45293  Sterimol/L: 20.303 
 
 Surface and Volume Properties
  Accessible surface: 693.378  Positive charged surface: 478.738  Negative charged surface: 214.641  Volume: 383.625
  Hydrophobic surface: 565.022  Hydrophilic surface: 128.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.