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PUBCHEM-ZINC05963886

 MMsINC code: MMs03464235
Type: Neutral
Formula: C20H34O2
SMILES:   OC1CCC2(C(CCC(=C)C2CCC(O)(C=C)C)C1(C)C)C
InChI:   InChI=1/C20H34O2/c1-7-19(5,22)12-10-15-14(2)8-9-16-18(3,4)17(21)11-13-20(15,16)6/h7,15-17,21-22H,1-2,8-13H2,3-6H3/t15-,16-,17-,19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.46 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.49 g/mol  logS: -4.30009  SlogP: 4.4732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101519  Sterimol/B1: 2.52565  Sterimol/B2: 4.44225  Sterimol/B3: 4.70353
  Sterimol/B4: 5.51114  Sterimol/L: 15.6154 
 
 Surface and Volume Properties
  Accessible surface: 538.069  Positive charged surface: 366.381  Negative charged surface: 171.688  Volume: 335
  Hydrophobic surface: 352.588  Hydrophilic surface: 185.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.