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


ENAMINE-ZINC02659658

 MMsINC code: MMs01281328
Type: Neutral
Formula: C21H27NO4
SMILES:   O(C)c1cc(ccc1)COC(=O)C12CC3(NC(=O)C)CC(C1)CC(C2)C3
InChI:   InChI=1/C21H27NO4/c1-14(23)22-21-10-16-6-17(11-21)9-20(8-16,13-21)19(24)26-12-15-4-3-5-18(7-15)25-2/h3-5,7,16-17H,6,8-13H2,1-2H3,(H,22,23)/t16-,17+,20+,21-

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)=80.0634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.45 g/mol  logS: -3.75121  SlogP: 3.4799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0778638  Sterimol/B1: 2.64811  Sterimol/B2: 3.52677  Sterimol/B3: 5.08435
  Sterimol/B4: 5.19993  Sterimol/L: 19.3472 
 
 Surface and Volume Properties
  Accessible surface: 617.121  Positive charged surface: 451.348  Negative charged surface: 165.773  Volume: 348.625
  Hydrophobic surface: 540.404  Hydrophilic surface: 76.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.