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PUBCHEM-ZINC00571063

 MMsINC code: MMs02706702
Type: Ionized
Formula: C16H14NO3-
SMILES:   O(CC)c1ccccc1\C=N\c1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C16H15NO3/c1-2-20-15-6-4-3-5-13(15)11-17-14-9-7-12(8-10-14)16(18)19/h3-11H,2H2,1H3,(H,18,19)/p-1/b17-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.4683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.292 g/mol  logS: -3.91706  SlogP: 2.1994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0689779  Sterimol/B1: 2.31577  Sterimol/B2: 3.6381  Sterimol/B3: 3.63867
  Sterimol/B4: 8.92321  Sterimol/L: 15.3925 
 
 Surface and Volume Properties
  Accessible surface: 527.543  Positive charged surface: 306.885  Negative charged surface: 220.658  Volume: 266.625
  Hydrophobic surface: 403.354  Hydrophilic surface: 124.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs02706701
PUBCHEM-ZINC00571063