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NCID-ZINC04963608

 MMsINC code: MMs02420260
Type: Neutral
Formula: C23H36O3
SMILES:   O1CC(CC1=O)C1CCC2C3C(CCC12C)C1(C(CC(O)CC1)CC3)C
InChI:   InChI=1/C23H36O3/c1-22-9-7-16(24)12-15(22)3-4-17-19-6-5-18(14-11-21(25)26-13-14)23(19,2)10-8-20(17)22/h14-20,24H,3-13H2,1-2H3/t14-,15+,16-,17+,18-,19-,20+,22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.538 g/mol  logS: -7.32725  SlogP: 4.5693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169047  Sterimol/B1: 2.559  Sterimol/B2: 2.75807  Sterimol/B3: 5.44825
  Sterimol/B4: 5.85331  Sterimol/L: 16.4192 
 
 Surface and Volume Properties
  Accessible surface: 551.497  Positive charged surface: 395.958  Negative charged surface: 155.539  Volume: 363
  Hydrophobic surface: 399.608  Hydrophilic surface: 151.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.