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IFLAB-ZINC00151796

 MMsINC code: MMs01976568
Type: Neutral
Formula: C7H5NO5
SMILES:   Oc1cc(O)c([N+](=O)[O-])cc1C=O
InChI:   InChI=1/C7H5NO5/c9-3-4-1-5(8(12)13)7(11)2-6(4)10/h1-3,10-11H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.6177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.119 g/mol  logS: -1.45732  SlogP: 0.8185  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0142941  Sterimol/B1: 2.097  Sterimol/B2: 2.29617  Sterimol/B3: 3.02992
  Sterimol/B4: 5.33828  Sterimol/L: 10.6064 
 
 Surface and Volume Properties
  Accessible surface: 331.674  Positive charged surface: 169.736  Negative charged surface: 161.939  Volume: 142.25
  Hydrophobic surface: 112.622  Hydrophilic surface: 219.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.