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ACROSORGANICS-ZINC04262545

 MMsINC code: MMs00017625
Type: Tautomer
Formula: C7H12O2
SMILES:   O=C(C(C(=O)C)CC)C
InChI:   InChI=1/C7H12O2/c1-4-7(5(2)8)6(3)9/h7H,4H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.171 g/mol  logS: -0.86687  SlogP: 1.1906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185061  Sterimol/B1: 2.45988  Sterimol/B2: 2.70102  Sterimol/B3: 3.26422
  Sterimol/B4: 5.56213  Sterimol/L: 9.32568 
 
 Surface and Volume Properties
  Accessible surface: 320.049  Positive charged surface: 200.418  Negative charged surface: 119.631  Volume: 139.125
  Hydrophobic surface: 237.509  Hydrophilic surface: 82.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00017624
ACROSORGANICS-ZINC04262545