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APOLLO-ZINC00161915

 MMsINC code: MMs00046435
Type: Ionized
Formula: C12H10NO4-
SMILES:   o1nc(-c2ccc(OC)cc2)c(C(=O)[O-])c1C
InChI:   InChI=1/C12H11NO4/c1-7-10(12(14)15)11(13-17-7)8-3-5-9(16-2)6-4-8/h3-6H,1-2H3,(H,14,15)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.8326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.215 g/mol  logS: -3.02003  SlogP: 1.02212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312951  Sterimol/B1: 2.49366  Sterimol/B2: 3.47168  Sterimol/B3: 4.14934
  Sterimol/B4: 4.2123  Sterimol/L: 14.67 
 
 Surface and Volume Properties
  Accessible surface: 433.596  Positive charged surface: 235.237  Negative charged surface: 198.359  Volume: 209.625
  Hydrophobic surface: 321.26  Hydrophilic surface: 112.336
 
 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:


MMs00046434
APOLLO-ZINC00161915