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ENAMINE-ZINC05044102

 MMsINC code: MMs01578394
Type: Neutral
Formula: C22H27NO6
SMILES:   OC12CC3(CC(C1)CC(C3)C2)C(OCC(=O)NCc1ccc(cc1)C(OC)=O)=O
InChI:   InChI=1/C22H27NO6/c1-28-19(25)17-4-2-14(3-5-17)11-23-18(24)12-29-20(26)21-7-15-6-16(8-21)10-22(27,9-15)13-21/h2-5,15-16,27H,6-13H2,1H3,(H,23,24)/t15-,16+,21+,22-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.459 g/mol  logS: -3.87266  SlogP: 2.2303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389257  Sterimol/B1: 2.54191  Sterimol/B2: 3.87935  Sterimol/B3: 3.99086
  Sterimol/B4: 5.27875  Sterimol/L: 22.0052 
 
 Surface and Volume Properties
  Accessible surface: 687.685  Positive charged surface: 497.549  Negative charged surface: 190.136  Volume: 376.25
  Hydrophobic surface: 524.033  Hydrophilic surface: 163.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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
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Ions/Tautomers related molecules: no related molecules available.