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PUBCHEM-ZINC04654894

 MMsINC code: MMs03147433
Type: Neutral
Formula: C7H12O2
SMILES:   O1CCC(CC)(C)C1=O
InChI:   InChI=1/C7H12O2/c1-3-7(2)4-5-9-6(7)8/h3-5H2,1-2H3/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.1098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.171 g/mol  logS: -1.15  SlogP: 1.3496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.329479  Sterimol/B1: 2.63284  Sterimol/B2: 3.28902  Sterimol/B3: 4.02184
  Sterimol/B4: 4.29547  Sterimol/L: 9.03546 
 
 Surface and Volume Properties
  Accessible surface: 301.245  Positive charged surface: 208.819  Negative charged surface: 92.4257  Volume: 134.75
  Hydrophobic surface: 211.078  Hydrophilic surface: 90.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.