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PUBCHEM-ZINC02032295

 MMsINC code: MMs02859278
Type: Neutral
Formula: C6H12O
SMILES:   OC(CC=C)CC
InChI:   InChI=1/C6H12O/c1-3-5-6(7)4-2/h3,6-7H,1,4-5H2,2H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.1559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 100.161 g/mol  logS: -0.60858  SlogP: 1.3334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138919  Sterimol/B1: 2.4561  Sterimol/B2: 3.02916  Sterimol/B3: 3.15035
  Sterimol/B4: 3.15685  Sterimol/L: 10.7279 
 
 Surface and Volume Properties
  Accessible surface: 303.893  Positive charged surface: 206.402  Negative charged surface: 97.4902  Volume: 120
  Hydrophobic surface: 196.07  Hydrophilic surface: 107.823
 
 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.