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NCID-ZINC01711860

 MMsINC code: MMs02338778
Type: Neutral
Formula: C7H3NO5
SMILES:   O1c2cc([N+](=O)[O-])ccc2OC1=O
InChI:   InChI=1/C7H3NO5/c9-7-12-5-2-1-4(8(10)11)3-6(5)13-7/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.4875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.103 g/mol  logS: -3.5084  SlogP: 1.486  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.97785e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09857  Sterimol/B3: 2.96487
  Sterimol/B4: 4.82504  Sterimol/L: 11.5669 
 
 Surface and Volume Properties
  Accessible surface: 321.185  Positive charged surface: 123.331  Negative charged surface: 197.854  Volume: 132.25
  Hydrophobic surface: 138.941  Hydrophilic surface: 182.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.