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PUBCHEM-ZINC05842652

 MMsINC code: MMs03411647
Type: Neutral
Formula: C7H12O2
SMILES:   OC1CCCCC1C=O
InChI:   InChI=1/C7H12O2/c8-5-6-3-1-2-4-7(6)9/h5-7,9H,1-4H2/t6-,7+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.6131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.171 g/mol  logS: -0.4464  SlogP: 0.7364  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.240541  Sterimol/B1: 2.66252  Sterimol/B2: 2.72825  Sterimol/B3: 3.13355
  Sterimol/B4: 5.39454  Sterimol/L: 9.34438 
 
 Surface and Volume Properties
  Accessible surface: 306.359  Positive charged surface: 223.017  Negative charged surface: 83.3421  Volume: 133
  Hydrophobic surface: 208.564  Hydrophilic surface: 97.795
 
 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.