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PUBCHEM-ZINC04473001

 MMsINC code: MMs03124073
Type: Neutral
Formula: C7H5NO5
SMILES:   O(C(O)=O)c1cccnc1C(O)=O
InChI:   InChI=1/C7H5NO5/c9-6(10)5-4(13-7(11)12)2-1-3-8-5/h1-3H,(H,9,10)(H,11,12)

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Potential Energy
Epot(MMFF94)=47.0155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.119 g/mol  logS: -0.25971  SlogP: 0.8366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555963  Sterimol/B1: 2.60723  Sterimol/B2: 2.91898  Sterimol/B3: 3.05548
  Sterimol/B4: 6.15451  Sterimol/L: 10.2879 
 
 Surface and Volume Properties
  Accessible surface: 340.231  Positive charged surface: 199.18  Negative charged surface: 141.051  Volume: 143.125
  Hydrophobic surface: 129.486  Hydrophilic surface: 210.745
 
 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


MMs03124074
PUBCHEM-ZINC04473001