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PUBCHEM-ZINC04202929

 MMsINC code: MMs03099193
Type: Neutral
Formula: C12H15NO2
SMILES:   OC(=O)C1CCN(C1)Cc1ccccc1
InChI:   InChI=1/C12H15NO2/c14-12(15)11-6-7-13(9-11)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,14,15)/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.257 g/mol  logS: -1.35926  SlogP: 1.8595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0863381  Sterimol/B1: 3.07948  Sterimol/B2: 3.27151  Sterimol/B3: 3.61743
  Sterimol/B4: 4.19971  Sterimol/L: 13.9796 
 
 Surface and Volume Properties
  Accessible surface: 420.413  Positive charged surface: 277.637  Negative charged surface: 142.776  Volume: 207.625
  Hydrophobic surface: 321.012  Hydrophilic surface: 99.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.