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PUBCHEM-ZINC05419843

 MMsINC code: MMs03263493
Type: Neutral
Formula: C9H13NO2
SMILES:   o1cccc1C(=O)NCCCC
InChI:   InChI=1/C9H13NO2/c1-2-3-6-10-9(11)8-5-4-7-12-8/h4-5,7H,2-3,6H2,1H3,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.18084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.208 g/mol  logS: -2.32678  SlogP: 1.8095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211558  Sterimol/B1: 2.37586  Sterimol/B2: 2.37627  Sterimol/B3: 3.20707
  Sterimol/B4: 4.45156  Sterimol/L: 14.5229 
 
 Surface and Volume Properties
  Accessible surface: 396.06  Positive charged surface: 253.934  Negative charged surface: 142.126  Volume: 174.625
  Hydrophobic surface: 312.144  Hydrophilic surface: 83.916
 
 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.