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PUBCHEM-ZINC06018840

 MMsINC code: MMs03494405
Type: Neutral
Formula: C11H14N2O2
SMILES:   O(C)c1cc2c([nH]cc2C(O)CN)cc1
InChI:   InChI=1/C11H14N2O2/c1-15-7-2-3-10-8(4-7)9(6-13-10)11(14)5-12/h2-4,6,11,13-14H,5,12H2,1H3/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.6419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.245 g/mol  logS: -1.18754  SlogP: 1.2641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451846  Sterimol/B1: 2.57726  Sterimol/B2: 2.8775  Sterimol/B3: 2.95915
  Sterimol/B4: 6.34698  Sterimol/L: 12.4109 
 
 Surface and Volume Properties
  Accessible surface: 422.697  Positive charged surface: 294.581  Negative charged surface: 122.833  Volume: 200.375
  Hydrophobic surface: 263.032  Hydrophilic surface: 159.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.