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PUBCHEM-ZINC05932710

 MMsINC code: MMs03450630
Type: Neutral
Formula: C8H7NO5
SMILES:   Oc1cc(N)c(cc1C(O)=O)C(O)=O
InChI:   InChI=1/C8H7NO5/c9-5-2-6(10)4(8(13)14)1-3(5)7(11)12/h1-2,10H,9H2,(H,11,12)(H,13,14)

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Potential Energy
Epot(MMFF94)=49.1447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.146 g/mol  logS: -0.68261  SlogP: 0.3708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00578779  Sterimol/B1: 2.10513  Sterimol/B2: 2.2012  Sterimol/B3: 3.52871
  Sterimol/B4: 5.32993  Sterimol/L: 10.4933 
 
 Surface and Volume Properties
  Accessible surface: 354.207  Positive charged surface: 221.189  Negative charged surface: 133.017  Volume: 159.375
  Hydrophobic surface: 85.0722  Hydrophilic surface: 269.1348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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


MMs03450631
PUBCHEM-ZINC05932710