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PUBCHEM-ZINC03756200

 MMsINC code: MMs03070991
Type: Ionized
Formula: C14H14NO2-
SMILES:   O=C([O-])c1cc(nc2c1ccc(C)c2C)CC
InChI:   InChI=1/C14H15NO2/c1-4-10-7-12(14(16)17)11-6-5-8(2)9(3)13(11)15-10/h5-7H,4H2,1-3H3,(H,16,17)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.8583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.271 g/mol  logS: -3.35282  SlogP: 1.77751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517739  Sterimol/B1: 2.09682  Sterimol/B2: 2.75775  Sterimol/B3: 3.51106
  Sterimol/B4: 7.48108  Sterimol/L: 12.5718 
 
 Surface and Volume Properties
  Accessible surface: 444.669  Positive charged surface: 253.84  Negative charged surface: 185.946  Volume: 227
  Hydrophobic surface: 331.011  Hydrophilic surface: 113.658
 
 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:


MMs03070990
PUBCHEM-ZINC03756200