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PUBCHEM-ZINC06091323

 MMsINC code: MMs03537318
Type: Neutral
Formula: C9H5NO4
SMILES:   OC(=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)

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Potential Energy
Epot(MMFF94)=25.8182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.142 g/mol  logS: -1.67461  SlogP: 0.954684  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.94834e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.098  Sterimol/B3: 5.09474
  Sterimol/B4: 5.20969  Sterimol/L: 11.5444 
 
 Surface and Volume Properties
  Accessible surface: 366.062  Positive charged surface: 180.991  Negative charged surface: 185.071  Volume: 165
  Hydrophobic surface: 96.0108  Hydrophilic surface: 270.0512
 
 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


MMs03537319
PUBCHEM-ZINC06091323