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ENAMINE-ZINC05044093

 MMsINC code: MMs01578391
Type: Neutral
Formula: C21H27NO4
SMILES:   OC12CC3(CC(C1)CC(C3)C2)C(OCC(=O)NC(C)c1ccccc1)=O
InChI:   InChI=1/C21H27NO4/c1-14(17-5-3-2-4-6-17)22-18(23)12-26-19(24)20-8-15-7-16(9-20)11-21(25,10-15)13-20/h2-6,14-16,25H,7-13H2,1H3,(H,22,23)/t14-,15-,16+,20+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.6868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.45 g/mol  logS: -3.81814  SlogP: 2.8338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05995  Sterimol/B1: 2.28979  Sterimol/B2: 2.3572  Sterimol/B3: 5.58044
  Sterimol/B4: 5.68938  Sterimol/L: 18.8797 
 
 Surface and Volume Properties
  Accessible surface: 629.771  Positive charged surface: 424.918  Negative charged surface: 204.854  Volume: 347.125
  Hydrophobic surface: 503.175  Hydrophilic surface: 126.596
 
 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
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Ions/Tautomers related molecules: no related molecules available.