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ACROSORGANICS-ZINC00120501

 MMsINC code: MMs00004280
Type: Neutral
Formula: C8H7NO4
SMILES:   OC(=O)c1cc([N+](=O)[O-])c(cc1)C
InChI:   InChI=1/C8H7NO4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.5243 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: 0.0203268  Sterimol/B1: 2.37481  Sterimol/B2: 2.50555  Sterimol/B3: 3.18967
  Sterimol/B4: 5.58529  Sterimol/L: 10.7848 
 
 Surface and Volume Properties
  Accessible surface: 347.04  Positive charged surface: 159.037  Negative charged surface: 188.003  Volume: 153.25
  Hydrophobic surface: 176.198  Hydrophilic surface: 170.842
 
 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


MMs00004281
ACROSORGANICS-ZINC00120501