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PUBCHEM-ZINC06855114

 MMsINC code: MMs03874827
Type: Neutral
Formula: C12H19NO2
SMILES:   O=C1CCCCC1CCN1CCCC1=O
InChI:   InChI=1/C12H19NO2/c14-11-5-2-1-4-10(11)7-9-13-8-3-6-12(13)15/h10H,1-9H2/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.9358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.289 g/mol  logS: -1.12877  SlogP: 1.7582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0846658  Sterimol/B1: 2.7487  Sterimol/B2: 3.11761  Sterimol/B3: 3.60849
  Sterimol/B4: 4.8745  Sterimol/L: 13.418 
 
 Surface and Volume Properties
  Accessible surface: 435.824  Positive charged surface: 331.364  Negative charged surface: 104.459  Volume: 216.875
  Hydrophobic surface: 369.143  Hydrophilic surface: 66.681
 
 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.