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PUBCHEM-ZINC06066853

 MMsINC code: MMs03519763
Type: Neutral
Formula: C15H28O2
SMILES:   OC1(CCC(C(O)(CCC=C(C)C)C)C1C)C
InChI:   InChI=1/C15H28O2/c1-11(2)7-6-9-15(5,17)13-8-10-14(4,16)12(13)3/h7,12-13,16-17H,6,8-10H2,1-5H3/t12-,13+,14+,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.387 g/mol  logS: -2.73975  SlogP: 3.2809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104795  Sterimol/B1: 2.28755  Sterimol/B2: 3.4188  Sterimol/B3: 3.73976
  Sterimol/B4: 5.94108  Sterimol/L: 14.9446 
 
 Surface and Volume Properties
  Accessible surface: 494.05  Positive charged surface: 349.899  Negative charged surface: 144.151  Volume: 273
  Hydrophobic surface: 375.262  Hydrophilic surface: 118.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.