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PUBCHEM-ZINC06855117

 MMsINC code: MMs03874830
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.3286 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: 0.0795297  Sterimol/B1: 2.7177  Sterimol/B2: 3.06151  Sterimol/B3: 3.50551
  Sterimol/B4: 4.92642  Sterimol/L: 13.6021 
 
 Surface and Volume Properties
  Accessible surface: 431.372  Positive charged surface: 329.129  Negative charged surface: 102.242  Volume: 214.625
  Hydrophobic surface: 371.983  Hydrophilic surface: 59.389
 
 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.