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ACROSORGANICS-ZINC00164899

 MMsINC code: MMs00006320
Type: Neutral
Formula: C8H7NO4
SMILES:   OC(=O)c1cc(C)c([N+](=O)[O-])cc1
InChI:   InChI=1/C8H7NO4/c1-5-4-6(8(10)11)2-3-7(5)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)=51.2793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.147 g/mol  logS: -2.30498  SlogP: 1.60142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208224  Sterimol/B1: 2.36261  Sterimol/B2: 2.41279  Sterimol/B3: 2.50246
  Sterimol/B4: 5.83418  Sterimol/L: 11.3143 
 
 Surface and Volume Properties
  Accessible surface: 346.041  Positive charged surface: 158.578  Negative charged surface: 187.462  Volume: 151.125
  Hydrophobic surface: 174.422  Hydrophilic surface: 171.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00006321
ACROSORGANICS-ZINC00164899