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PUBCHEM-ZINC00409443

 MMsINC code: MMs02678008
Type: Neutral
Formula: C10H13NO2
SMILES:   o1cccc1C(=O)NC1CCCC1
InChI:   InChI=1/C10H13NO2/c12-10(9-6-3-7-13-9)11-8-4-1-2-5-8/h3,6-8H,1-2,4-5H2,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.7493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.219 g/mol  logS: -2.2385  SlogP: 1.952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0925553  Sterimol/B1: 3.19534  Sterimol/B2: 3.62454  Sterimol/B3: 3.76126
  Sterimol/B4: 3.77484  Sterimol/L: 12.9093 
 
 Surface and Volume Properties
  Accessible surface: 393.152  Positive charged surface: 246.449  Negative charged surface: 146.703  Volume: 179.75
  Hydrophobic surface: 342.659  Hydrophilic surface: 50.493
 
 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.