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PUBCHEM-ZINC05308780

 MMsINC code: MMs03236452
Type: Neutral
Formula: C10H15NO2
SMILES:   o1cccc1C(=O)NCCCCC
InChI:   InChI=1/C10H15NO2/c1-2-3-4-7-11-10(12)9-6-5-8-13-9/h5-6,8H,2-4,7H2,1H3,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.26837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.235 g/mol  logS: -2.842  SlogP: 2.1996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194804  Sterimol/B1: 2.37519  Sterimol/B2: 2.37654  Sterimol/B3: 3.79883
  Sterimol/B4: 3.82754  Sterimol/L: 15.698 
 
 Surface and Volume Properties
  Accessible surface: 425.069  Positive charged surface: 277.898  Negative charged surface: 147.171  Volume: 191.125
  Hydrophobic surface: 343.372  Hydrophilic surface: 81.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.