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PUBCHEM-ZINC04654897

 MMsINC code: MMs03147436
Type: Neutral
Formula: C7H12O2
SMILES:   O1CC(CC1=O)(CC)C
InChI:   InChI=1/C7H12O2/c1-3-7(2)4-6(8)9-5-7/h3-5H2,1-2H3/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.3532 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: 0.360101  Sterimol/B1: 2.85303  Sterimol/B2: 3.24227  Sterimol/B3: 3.565
  Sterimol/B4: 4.07481  Sterimol/L: 9.99908 
 
 Surface and Volume Properties
  Accessible surface: 302.908  Positive charged surface: 200.461  Negative charged surface: 102.447  Volume: 132.875
  Hydrophobic surface: 194.516  Hydrophilic surface: 108.392
 
 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.