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PUBCHEM-ZINC04473001

 MMsINC code: MMs03124074
Type: Ionized
Formula: C7H4NO5-
SMILES:   O(C(O)=O)c1cccnc1C(=O)[O-]
InChI:   InChI=1/C7H5NO5/c9-6(10)5-4(13-7(11)12)2-1-3-8-5/h1-3H,(H,9,10)(H,11,12)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.0974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.111 g/mol  logS: -0.52016  SlogP: -0.4981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594872  Sterimol/B1: 2.59171  Sterimol/B2: 2.62092  Sterimol/B3: 3.08965
  Sterimol/B4: 6.38078  Sterimol/L: 10.3852 
 
 Surface and Volume Properties
  Accessible surface: 337.745  Positive charged surface: 164.476  Negative charged surface: 173.269  Volume: 141.875
  Hydrophobic surface: 136.894  Hydrophilic surface: 200.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03124073
PUBCHEM-ZINC04473001