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COMGENEX-ZINC06766430

 MMsINC code: MMs01201901
Type: Neutral
Formula: C21H29NO5
SMILES:   O1C2C(OC1(C)C)CC(OCc1ccccc1C)(CC2O)C(=O)NC1CC1
InChI:   InChI=1/C21H29NO5/c1-13-6-4-5-7-14(13)12-25-21(19(24)22-15-8-9-15)10-16(23)18-17(11-21)26-20(2,3)27-18/h4-7,15-18,23H,8-12H2,1-3H3,(H,22,24)/t16-,17-,18+,21-/m1/s1

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Potential Energy
Epot(MMFF94)=107.669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.465 g/mol  logS: -4.19429  SlogP: 2.47022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.28903  Sterimol/B1: 3.2476  Sterimol/B2: 3.86053  Sterimol/B3: 6.02116
  Sterimol/B4: 8.1687  Sterimol/L: 14.5358 
 
 Surface and Volume Properties
  Accessible surface: 615.581  Positive charged surface: 398.131  Negative charged surface: 217.45  Volume: 368.75
  Hydrophobic surface: 449.846  Hydrophilic surface: 165.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.