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PUBCHEM-ZINC06091323

 MMsINC code: MMs03537319
Type: Ionized
Formula: C9H3NO4-2
SMILES:   O=C([O-])c1cc(cc(c1)C(=O)[O-])C#N
InChI:   InChI=1/C9H5NO4/c10-4-5-1-6(8(11)12)3-7(2-5)9(13)14/h1-3H,(H,11,12)(H,13,14)/p-2

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Potential Energy
Epot(MMFF94)=43.5745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.126 g/mol  logS: -2.19551  SlogP: -1.71472  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.16697e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09745  Sterimol/B3: 5.2319
  Sterimol/B4: 5.23835  Sterimol/L: 10.8328 
 
 Surface and Volume Properties
  Accessible surface: 350.943  Positive charged surface: 114.135  Negative charged surface: 236.808  Volume: 159
  Hydrophobic surface: 95.3152  Hydrophilic surface: 255.6278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 4  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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Parent related molecule:


MMs03537318
PUBCHEM-ZINC06091323