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PUBCHEM-ZINC06691171

 MMsINC code: MMs03838655
Type: Neutral
Formula: C7H12O2
SMILES:   OC1CCCC1C(=O)C
InChI:   InChI=1/C7H12O2/c1-5(8)6-3-2-4-7(6)9/h6-7,9H,2-4H2,1H3/t6-,7+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.3565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.171 g/mol  logS: -0.23734  SlogP: 0.7364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165985  Sterimol/B1: 2.71347  Sterimol/B2: 3.34651  Sterimol/B3: 3.58766
  Sterimol/B4: 4.00133  Sterimol/L: 9.50323 
 
 Surface and Volume Properties
  Accessible surface: 316.164  Positive charged surface: 221.516  Negative charged surface: 94.6475  Volume: 134.375
  Hydrophobic surface: 235.256  Hydrophilic surface: 80.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.