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CHEMBLOCK-ZINC00084888

 MMsINC code: MMs00495149
Type: Neutral
Formula: C7H5NO5
SMILES:   o1c(ccc1[N+](=O)[O-])\C=C\C(O)=O
InChI:   InChI=1/C7H5NO5/c9-7(10)4-2-5-1-3-6(13-5)8(11)12/h1-4H,(H,9,10)/b4-2+

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Potential Energy
Epot(MMFF94)=25.6209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.119 g/mol  logS: -2.71316  SlogP: 1.2856  Reactive groups: 0
 
 Topological Properties
  Globularity: 6.52055e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09806  Sterimol/B3: 2.54739
  Sterimol/B4: 5.9884  Sterimol/L: 12.6988 
 
 Surface and Volume Properties
  Accessible surface: 354.255  Positive charged surface: 142.721  Negative charged surface: 211.534  Volume: 145.25
  Hydrophobic surface: 146.089  Hydrophilic surface: 208.166
 
 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


MMs00495150
CHEMBLOCK-ZINC00084888