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ENAMINE-ZINC05020707

 MMsINC code: MMs01576456
Type: Neutral
Formula: C22H29NO5
SMILES:   O(C)c1ccc(cc1)CNC(=O)C(OC(=O)C12CC3(O)CC(C1)CC(C2)C3)C
InChI:   InChI=1/C22H29NO5/c1-14(19(24)23-12-15-3-5-18(27-2)6-4-15)28-20(25)21-8-16-7-17(9-21)11-22(26,10-16)13-21/h3-6,14,16-17,26H,7-13H2,1-2H3,(H,23,24)/t14-,16-,17+,21+,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.0997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.476 g/mol  logS: -3.86852  SlogP: 2.8408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489527  Sterimol/B1: 2.06795  Sterimol/B2: 3.95089  Sterimol/B3: 4.16458
  Sterimol/B4: 6.1086  Sterimol/L: 20.8842 
 
 Surface and Volume Properties
  Accessible surface: 670.257  Positive charged surface: 483.234  Negative charged surface: 187.023  Volume: 373.75
  Hydrophobic surface: 530.425  Hydrophilic surface: 139.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.