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ACROSORGANICS-ZINC00105246

 MMsINC code: MMs00003997
Type: Neutral
Formula: C7H5NO4
SMILES:   OC(=O)c1nc(ccc1)C(O)=O
InChI:   InChI=1/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.5348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.12 g/mol  logS: -0.37138  SlogP: 0.478  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.87277e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09839  Sterimol/B3: 2.56425
  Sterimol/B4: 5.99532  Sterimol/L: 10.4654 
 
 Surface and Volume Properties
  Accessible surface: 328.343  Positive charged surface: 170.342  Negative charged surface: 158.001  Volume: 134.875
  Hydrophobic surface: 108.106  Hydrophilic surface: 220.237
 
 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


MMs00003998
ACROSORGANICS-ZINC00105246