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ACROSORGANICS-ZINC00391109

 MMsINC code: MMs00007255
Type: Neutral
Formula: C6H12O2
SMILES:   O(C(=O)C(C)C)CC
InChI:   InChI=1/C6H12O2/c1-4-8-6(7)5(2)3/h5H,4H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.85916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.16 g/mol  logS: -0.73682  SlogP: 1.2055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0810364  Sterimol/B1: 2.85665  Sterimol/B2: 2.96439  Sterimol/B3: 3.24321
  Sterimol/B4: 3.68581  Sterimol/L: 10.8668 
 
 Surface and Volume Properties
  Accessible surface: 322.848  Positive charged surface: 232.179  Negative charged surface: 90.6686  Volume: 129.5
  Hydrophobic surface: 225.329  Hydrophilic surface: 97.519
 
 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.