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NCID-ZINC01718830

 MMsINC code: MMs02344096
Type: Neutral
Formula: C7H5NO5
SMILES:   OC(=O)c1[n+]([O-])c(ccc1)C(O)=O
InChI:   InChI=1/C7H5NO5/c9-6(10)4-2-1-3-5(7(11)12)8(4)13/h1-3H,(H,9,10)(H,11,12)

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Potential Energy
Epot(MMFF94)=44.2349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.119 g/mol  logS: -0.70467  SlogP: -0.2836  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.09029e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.0986  Sterimol/B3: 2.56511
  Sterimol/B4: 5.9924  Sterimol/L: 10.4656 
 
 Surface and Volume Properties
  Accessible surface: 327.824  Positive charged surface: 170.114  Negative charged surface: 157.71  Volume: 141
  Hydrophobic surface: 124.098  Hydrophilic surface: 203.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02344097
NCID-ZINC01718830