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PUBCHEM-ZINC03756712

 MMsINC code: MMs03071367
Type: Ionized
Formula: C14H14NO2-
SMILES:   O=C([O-])c1cc(nc2c1cccc2CC)CC
InChI:   InChI=1/C14H15NO2/c1-3-9-6-5-7-11-12(14(16)17)8-10(4-2)15-13(9)11/h5-8H,3-4H2,1-2H3,(H,16,17)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.9863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.271 g/mol  logS: -3.39412  SlogP: 1.72304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0890921  Sterimol/B1: 2.24313  Sterimol/B2: 2.54697  Sterimol/B3: 3.51571
  Sterimol/B4: 8.92592  Sterimol/L: 11.1437 
 
 Surface and Volume Properties
  Accessible surface: 440.161  Positive charged surface: 251.231  Negative charged surface: 183.235  Volume: 229.125
  Hydrophobic surface: 309.403  Hydrophilic surface: 130.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs03071366
PUBCHEM-ZINC03756712