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ASINEX-ZINC04943935

 MMsINC code: MMs00408500
Type: Ionized
Formula: C7H4NO4-
SMILES:   Oc1cccnc1C(=O)C(=O)[O-]
InChI:   InChI=1/C7H5NO4/c9-4-2-1-3-8-5(4)6(10)7(11)12/h1-3,9H,(H,11,12)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.2067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.112 g/mol  logS: -0.47891  SlogP: -1.2802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373538  Sterimol/B1: 2.95365  Sterimol/B2: 2.95412  Sterimol/B3: 3.52609
  Sterimol/B4: 4.71259  Sterimol/L: 9.91469 
 
 Surface and Volume Properties
  Accessible surface: 318.505  Positive charged surface: 148.257  Negative charged surface: 170.248  Volume: 132.875
  Hydrophobic surface: 140.831  Hydrophilic surface: 177.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00408499
ASINEX-ZINC04943935