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ASINEX-ZINC00315121

 MMsINC code: MMs00116925
Type: Neutral
Formula: C13H7NO5
SMILES:   O=C1N(O)C(=O)c2c3c1ccc(c3ccc2)C(O)=O
InChI:   InChI=1/C13H7NO5/c15-11-8-3-1-2-6-7(13(17)18)4-5-9(10(6)8)12(16)14(11)19/h1-5,19H,(H,17,18)

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Potential Energy
Epot(MMFF94)=88.0599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.201 g/mol  logS: -3.69139  SlogP: 1.5232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00018425  Sterimol/B1: 2.10048  Sterimol/B2: 2.11674  Sterimol/B3: 2.53983
  Sterimol/B4: 7.55745  Sterimol/L: 12.984 
 
 Surface and Volume Properties
  Accessible surface: 406.488  Positive charged surface: 197.855  Negative charged surface: 197.562  Volume: 209.625
  Hydrophobic surface: 190.119  Hydrophilic surface: 216.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00116926
ASINEX-ZINC00315121