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NCID-ZINC00152844

 MMsINC code: MMs02213549
Type: Neutral
Formula: C8H7NO4
SMILES:   OC(=O)c1ccc(cc1[N+](=O)[O-])C
InChI:   InChI=1/C8H7NO4/c1-5-2-3-6(8(10)11)7(4-5)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)=47.8606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.147 g/mol  logS: -2.61843  SlogP: 1.60142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0263208  Sterimol/B1: 2.60901  Sterimol/B2: 2.61239  Sterimol/B3: 3.89115
  Sterimol/B4: 4.91263  Sterimol/L: 10.5817 
 
 Surface and Volume Properties
  Accessible surface: 347.588  Positive charged surface: 165.445  Negative charged surface: 182.143  Volume: 153.5
  Hydrophobic surface: 190.513  Hydrophilic surface: 157.075
 
 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


MMs02213550
NCID-ZINC00152844