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PUBCHEM-ZINC05275998

 MMsINC code: MMs03230212
Type: Neutral
Formula: C21H32O2
SMILES:   OC1CC2=CCC3C4CC=C(C(O)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,6,13,15-16,18-19,22-23H,5,7-12H2,1-3H3/t13-,15+,16-,18+,19-,20+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.485 g/mol  logS: -4.87168  SlogP: 4.2272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121442  Sterimol/B1: 2.82529  Sterimol/B2: 2.96824  Sterimol/B3: 4.66315
  Sterimol/B4: 5.73926  Sterimol/L: 14.8428 
 
 Surface and Volume Properties
  Accessible surface: 519.78  Positive charged surface: 376.665  Negative charged surface: 143.115  Volume: 334.5
  Hydrophobic surface: 361.025  Hydrophilic surface: 158.755
 
 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.