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PUBCHEM-ZINC01845783

 MMsINC code: MMs02823889
Type: Neutral
Formula: C7H5NO4
SMILES:   Oc1cc(ccc1[N+](=O)[O-])C=O
InChI:   InChI=1/C7H5NO4/c9-4-5-1-2-6(8(11)12)7(10)3-5/h1-4,10H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.12 g/mol  logS: -1.81927  SlogP: 1.1129  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00733552  Sterimol/B1: 2.097  Sterimol/B2: 2.26057  Sterimol/B3: 2.63109
  Sterimol/B4: 5.08844  Sterimol/L: 10.6948 
 
 Surface and Volume Properties
  Accessible surface: 320.388  Positive charged surface: 151.541  Negative charged surface: 168.847  Volume: 135.875
  Hydrophobic surface: 139.115  Hydrophilic surface: 181.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.