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CHEMBLOCK-ZINC02244195

 MMsINC code: MMs00530792
Type: Neutral
Formula: C8H7NO5
SMILES:   O(C)c1cc(cc([N+](=O)[O-])c1)C(O)=O
InChI:   InChI=1/C8H7NO5/c1-14-7-3-5(8(10)11)2-6(4-7)9(12)13/h2-4H,1H3,(H,10,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.9033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.146 g/mol  logS: -2.19489  SlogP: 1.3016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0124872  Sterimol/B1: 2.37444  Sterimol/B2: 2.37468  Sterimol/B3: 3.05475
  Sterimol/B4: 6.40577  Sterimol/L: 11.636 
 
 Surface and Volume Properties
  Accessible surface: 368.906  Positive charged surface: 193.443  Negative charged surface: 175.463  Volume: 160.625
  Hydrophobic surface: 180.446  Hydrophilic surface: 188.46
 
 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


MMs00530793
CHEMBLOCK-ZINC02244195