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CHEMDIV-ZINC03902615

 MMsINC code: MMs00918498
Type: Ionized
Formula: C14H6ClN2O4-
SMILES:   Clc1ccc(nc1)N1C(=O)c2c(ccc(c2)C(=O)[O-])C1=O
InChI:   InChI=1/C14H7ClN2O4/c15-8-2-4-11(16-6-8)17-12(18)9-3-1-7(14(20)21)5-10(9)13(17)19/h1-6H,(H,20,21)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.7789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.665 g/mol  logS: -3.77585  SlogP: 0.8991  Reactive groups: 0
 
 Topological Properties
  Globularity: 7.907e-09  Sterimol/B1: 2.09716  Sterimol/B2: 2.09751  Sterimol/B3: 3.20399
  Sterimol/B4: 5.15145  Sterimol/L: 16.7472 
 
 Surface and Volume Properties
  Accessible surface: 471.701  Positive charged surface: 194.489  Negative charged surface: 277.212  Volume: 242
  Hydrophobic surface: 291.708  Hydrophilic surface: 179.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs00918497
CHEMDIV-ZINC03902615