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COMGENEX-ZINC06772957

 MMsINC code: MMs01204820
Type: Neutral
Formula: C20H29NO5
SMILES:   O(CC1CC1)C1CC(OCc2ccccc2)(CC(O)C1O)C(=O)NCC
InChI:   InChI=1/C20H29NO5/c1-2-21-19(24)20(26-13-14-6-4-3-5-7-14)10-16(22)18(23)17(11-20)25-12-15-8-9-15/h3-7,15-18,22-23H,2,8-13H2,1H3,(H,21,24)/t16-,17+,18-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.454 g/mol  logS: -2.91951  SlogP: 1.6553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149646  Sterimol/B1: 2.29186  Sterimol/B2: 3.06344  Sterimol/B3: 5.70625
  Sterimol/B4: 9.25337  Sterimol/L: 17.8562 
 
 Surface and Volume Properties
  Accessible surface: 654.012  Positive charged surface: 436.372  Negative charged surface: 217.64  Volume: 361.75
  Hydrophobic surface: 475.624  Hydrophilic surface: 178.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.