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PUBCHEM-ZINC06036908

 MMsINC code: MMs03506866
Type: Neutral
Formula: C6H12O2
SMILES:   OC(C(C(=O)C)C)C
InChI:   InChI=1/C6H12O2/c1-4(5(2)7)6(3)8/h4-5,7H,1-3H3/t4-,5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.1383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.16 g/mol  logS: -0.13761  SlogP: 0.5923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242833  Sterimol/B1: 2.15251  Sterimol/B2: 2.81321  Sterimol/B3: 3.4103
  Sterimol/B4: 5.40274  Sterimol/L: 8.82217 
 
 Surface and Volume Properties
  Accessible surface: 302.466  Positive charged surface: 208.398  Negative charged surface: 94.0676  Volume: 126
  Hydrophobic surface: 199.925  Hydrophilic surface: 102.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.