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APOLLO-ZINC00163338

 MMsINC code: MMs00047109
Type: Neutral
Formula: C7H5NO5
SMILES:   Oc1cc(C(O)=O)c([N+](=O)[O-])cc1
InChI:   InChI=1/C7H5NO5/c9-4-1-2-6(8(12)13)5(3-4)7(10)11/h1-3,9H,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.0351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.119 g/mol  logS: -1.78256  SlogP: 0.9986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364095  Sterimol/B1: 2.29242  Sterimol/B2: 3.03234  Sterimol/B3: 4.15723
  Sterimol/B4: 4.50301  Sterimol/L: 9.23519 
 
 Surface and Volume Properties
  Accessible surface: 337.358  Positive charged surface: 154.452  Negative charged surface: 182.906  Volume: 141.25
  Hydrophobic surface: 127.964  Hydrophilic surface: 209.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00047110
APOLLO-ZINC00163338