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PUBCHEM-ZINC02003061

 MMsINC code: MMs02844722
Type: Neutral
Formula: C6H12O
SMILES:   OC(CCC=C)C
InChI:   InChI=1/C6H12O/c1-3-4-5-6(2)7/h3,6-7H,1,4-5H2,2H3/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=8.90256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 100.161 g/mol  logS: -0.92203  SlogP: 1.3334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0970587  Sterimol/B1: 2.47214  Sterimol/B2: 2.56673  Sterimol/B3: 3.37251
  Sterimol/B4: 3.92377  Sterimol/L: 10.7459 
 
 Surface and Volume Properties
  Accessible surface: 307.91  Positive charged surface: 211.348  Negative charged surface: 96.5625  Volume: 121.375
  Hydrophobic surface: 190.792  Hydrophilic surface: 117.118
 
 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.