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PUBCHEM-ZINC05921911

 MMsINC code: MMs03444242
Type: Neutral
Formula: C14H24O
SMILES:   OC(\C=C/C=1C(CCCC=1C)(C)C)CC
InChI:   InChI=1/C14H24O/c1-5-12(15)8-9-13-11(2)7-6-10-14(13,3)4/h8-9,12,15H,5-7,10H2,1-4H3/b9-8-/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=59.805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.345 g/mol  logS: -3.86907  SlogP: 3.8401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.381628  Sterimol/B1: 2.35143  Sterimol/B2: 3.19275  Sterimol/B3: 5.84303
  Sterimol/B4: 5.88658  Sterimol/L: 10.3697 
 
 Surface and Volume Properties
  Accessible surface: 424.625  Positive charged surface: 309.7  Negative charged surface: 114.925  Volume: 242
  Hydrophobic surface: 336.752  Hydrophilic surface: 87.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.