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ACROSORGANICS-ZINC01575584

 MMsINC code: MMs00009340
Type: Neutral
Formula: C6H12O
SMILES:   OC(CCC)C=C
InChI:   InChI=1/C6H12O/c1-3-5-6(7)4-2/h4,6-7H,2-3,5H2,1H3/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=5.39141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 100.161 g/mol  logS: -0.92843  SlogP: 1.3334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13917  Sterimol/B1: 2.53678  Sterimol/B2: 2.6272  Sterimol/B3: 3.16015
  Sterimol/B4: 4.02011  Sterimol/L: 10.6241 
 
 Surface and Volume Properties
  Accessible surface: 305.759  Positive charged surface: 206.664  Negative charged surface: 99.0951  Volume: 121.75
  Hydrophobic surface: 191.37  Hydrophilic surface: 114.389
 
 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.