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ACROSORGANICS-ZINC00388187

 MMsINC code: MMs00006890
Type: Neutral
Formula: C6H12O2
SMILES:   O(C(=O)C)CC(C)C
InChI:   InChI=1/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.96285 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: 0.085848  Sterimol/B1: 2.06847  Sterimol/B2: 2.5613  Sterimol/B3: 3.22864
  Sterimol/B4: 4.66494  Sterimol/L: 10.7259 
 
 Surface and Volume Properties
  Accessible surface: 323.282  Positive charged surface: 222.78  Negative charged surface: 100.502  Volume: 129.125
  Hydrophobic surface: 236.174  Hydrophilic surface: 87.108
 
 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.