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ACROSORGANICS-ZINC02034635

 MMsINC code: MMs00012543
Type: Neutral
Formula: C6H12O
SMILES:   O=C(CCC)CC
InChI:   InChI=1/C6H12O/c1-3-5-6(7)4-2/h3-5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.46105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 100.161 g/mol  logS: -0.85537  SlogP: 1.7656  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.068814  Sterimol/B1: 2.37543  Sterimol/B2: 2.37629  Sterimol/B3: 2.6359
  Sterimol/B4: 3.25729  Sterimol/L: 10.9616 
 
 Surface and Volume Properties
  Accessible surface: 304.557  Positive charged surface: 224.152  Negative charged surface: 80.4049  Volume: 121.125
  Hydrophobic surface: 231.691  Hydrophilic surface: 72.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.