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PUBCHEM-ZINC00459477

 MMsINC code: MMs02687115
Type: Ionized
Formula: C14H11N2O4-
SMILES:   o1c(ccc1\C=N\NC(=O)C)-c1cc(ccc1)C(=O)[O-]
InChI:   InChI=1/C14H12N2O4/c1-9(17)16-15-8-12-5-6-13(20-12)10-3-2-4-11(7-10)14(18)19/h2-8H,1H3,(H,16,17)(H,18,19)/p-1/b15-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.252 g/mol  logS: -4.15421  SlogP: 0.7801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270057  Sterimol/B1: 2.64029  Sterimol/B2: 3.351  Sterimol/B3: 4.03509
  Sterimol/B4: 6.48549  Sterimol/L: 15.4465 
 
 Surface and Volume Properties
  Accessible surface: 521.4  Positive charged surface: 269.504  Negative charged surface: 251.896  Volume: 247
  Hydrophobic surface: 328.126  Hydrophilic surface: 193.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02687114
PUBCHEM-ZINC00459477