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PUBCHEM-ZINC06417204

 MMsINC code: MMs03718292
Type: Neutral
Formula: C21H34O3
SMILES:   OC1(CCC2C3C(CCC12C)C1(CC(CO)C(=O)CC1CC3)C)C
InChI:   InChI=1/C21H34O3/c1-19-11-13(12-22)18(23)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h13-17,22,24H,4-12H2,1-3H3/t13-,14+,15+,16-,17+,19+,20+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.5 g/mol  logS: -4.54584  SlogP: 3.5676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123559  Sterimol/B1: 2.2285  Sterimol/B2: 3.73433  Sterimol/B3: 5.08628
  Sterimol/B4: 5.31344  Sterimol/L: 15.3403 
 
 Surface and Volume Properties
  Accessible surface: 527.804  Positive charged surface: 388.685  Negative charged surface: 139.119  Volume: 340.625
  Hydrophobic surface: 367.785  Hydrophilic surface: 160.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.