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PUBCHEM-ZINC06272835

 MMsINC code: MMs03651710
Type: Neutral
Formula: C20H30O2
SMILES:   OC1CCC2C3C(CCC12C)C1(C(CC3)=C(C)C(=O)CC1)C
InChI:   InChI=1/C20H30O2/c1-12-14-5-4-13-15-6-7-18(22)20(15,3)10-8-16(13)19(14,2)11-9-17(12)21/h13,15-16,18,22H,4-11H2,1-3H3/t13-,15+,16+,18+,19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.43 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.458 g/mol  logS: -4.48102  SlogP: 4.2693  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.245035  Sterimol/B1: 2.09326  Sterimol/B2: 3.09156  Sterimol/B3: 4.93981
  Sterimol/B4: 6.74601  Sterimol/L: 12.5165 
 
 Surface and Volume Properties
  Accessible surface: 498.293  Positive charged surface: 361.727  Negative charged surface: 136.566  Volume: 312.5
  Hydrophobic surface: 392.691  Hydrophilic surface: 105.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.