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PUBCHEM-ZINC04097902

 MMsINC code: MMs03090678
Type: Neutral
Formula: C20H30O3
SMILES:   OC12C(CCCC1(C)C)C1(C(=CC(CC1O)(C=C)C)C(=O)C2)C
InChI:   InChI=1/C20H30O3/c1-6-18(4)10-13-14(21)11-20(23)15(8-7-9-17(20,2)3)19(13,5)16(22)12-18/h6,10,15-16,22-23H,1,7-9,11-12H2,2-5H3/t15-,16-,18-,19+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.457 g/mol  logS: -3.51591  SlogP: 3.4062  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.178425  Sterimol/B1: 1.99469  Sterimol/B2: 4.10661  Sterimol/B3: 5.42276
  Sterimol/B4: 5.88857  Sterimol/L: 14.6459 
 
 Surface and Volume Properties
  Accessible surface: 512.172  Positive charged surface: 340.635  Negative charged surface: 171.537  Volume: 322.75
  Hydrophobic surface: 321.926  Hydrophilic surface: 190.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.