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PUBCHEM-ZINC04831169

 MMsINC code: MMs03177008
Type: Neutral
Formula: C20H32O2
SMILES:   OC1CC2=CCC3C4CCC(CO)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C20H32O2/c1-19-9-7-15(22)11-13(19)3-5-16-17-6-4-14(12-21)20(17,2)10-8-18(16)19/h3,14-18,21-22H,4-12H2,1-2H3/t14-,15+,16-,17+,18-,19+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.474 g/mol  logS: -4.94686  SlogP: 3.9186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128199  Sterimol/B1: 2.30855  Sterimol/B2: 3.82639  Sterimol/B3: 4.66732
  Sterimol/B4: 5.32426  Sterimol/L: 15.2221 
 
 Surface and Volume Properties
  Accessible surface: 506.551  Positive charged surface: 390.114  Negative charged surface: 116.437  Volume: 318.75
  Hydrophobic surface: 376.715  Hydrophilic surface: 129.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.