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PUBCHEM-ZINC05133772

 MMsINC code: MMs03208690
Type: Neutral
Formula: C7H12O2
SMILES:   O1CCCCCCC1=O
InChI:   InChI=1/C7H12O2/c8-7-5-3-1-2-4-6-9-7/h1-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.171 g/mol  logS: -1.15  SlogP: 1.4937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.422227  Sterimol/B1: 2.13506  Sterimol/B2: 2.51465  Sterimol/B3: 3.88377
  Sterimol/B4: 4.84883  Sterimol/L: 7.96215 
 
 Surface and Volume Properties
  Accessible surface: 289.931  Positive charged surface: 198.712  Negative charged surface: 91.2193  Volume: 129
  Hydrophobic surface: 232.168  Hydrophilic surface: 57.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Ions/Tautomers related molecules: no related molecules available.