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PUBCHEM-ZINC05420064

 MMsINC code: MMs03263593
Type: Ionized
Formula: C14H12NO2-
SMILES:   O=C([O-])c1ccccc1Nc1cc(ccc1)C
InChI:   InChI=1/C14H13NO2/c1-10-5-4-6-11(9-10)15-13-8-3-2-7-12(13)14(16)17/h2-9,15H,1H3,(H,16,17)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.0587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.255 g/mol  logS: -3.70897  SlogP: 2.10212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339337  Sterimol/B1: 2.28313  Sterimol/B2: 3.35169  Sterimol/B3: 3.91734
  Sterimol/B4: 5.41431  Sterimol/L: 13.652 
 
 Surface and Volume Properties
  Accessible surface: 449.555  Positive charged surface: 232.292  Negative charged surface: 217.263  Volume: 224.375
  Hydrophobic surface: 367.942  Hydrophilic surface: 81.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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:


MMs03263592
PUBCHEM-ZINC05420064