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PUBCHEM-ZINC05308460

 MMsINC code: MMs03236320
Type: Neutral
Formula: C12H20O2
SMILES:   O=C1CC(CCC1)C(=O)CCCCC
InChI:   InChI=1/C12H20O2/c1-2-3-4-8-12(14)10-6-5-7-11(13)9-10/h10H,2-9H2,1H3/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.6811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.29 g/mol  logS: -2.08073  SlogP: 2.8951  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0486621  Sterimol/B1: 2.88742  Sterimol/B2: 3.29014  Sterimol/B3: 3.91528
  Sterimol/B4: 4.02191  Sterimol/L: 15.2909 
 
 Surface and Volume Properties
  Accessible surface: 444.143  Positive charged surface: 322.749  Negative charged surface: 121.393  Volume: 214
  Hydrophobic surface: 352.427  Hydrophilic surface: 91.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.