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PUBCHEM-ZINC06096342

 MMsINC code: MMs03542446
Type: Neutral
Formula: C10H11NO2
SMILES:   O1CC1C(=O)NCc1ccccc1
InChI:   InChI=1/C10H11NO2/c12-10(9-7-13-9)11-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,11,12)/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.5474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.203 g/mol  logS: -1.82249  SlogP: 0.968  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.115857  Sterimol/B1: 2.53348  Sterimol/B2: 3.28049  Sterimol/B3: 4.06685
  Sterimol/B4: 4.14256  Sterimol/L: 12.5634 
 
 Surface and Volume Properties
  Accessible surface: 394.624  Positive charged surface: 222.298  Negative charged surface: 172.326  Volume: 176.75
  Hydrophobic surface: 315.532  Hydrophilic surface: 79.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.