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ACROSORGANICS-ZINC00105344

 MMsINC code: MMs00004011
Type: Ionized
Formula: C7H3NO4-2
SMILES:   O=C([O-])c1ccncc1C(=O)[O-]
InChI:   InChI=1/C7H5NO4/c9-6(10)4-1-2-8-3-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.5247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.104 g/mol  logS: -0.58644  SlogP: -2.1914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668896  Sterimol/B1: 2.84511  Sterimol/B2: 2.86113  Sterimol/B3: 4.0788
  Sterimol/B4: 4.83295  Sterimol/L: 9.19658 
 
 Surface and Volume Properties
  Accessible surface: 305.577  Positive charged surface: 128.93  Negative charged surface: 176.647  Volume: 134.125
  Hydrophobic surface: 126.848  Hydrophilic surface: 178.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 4  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:


MMs00004010
ACROSORGANICS-ZINC00105344