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IBS-ZINC00212641

 MMsINC code: MMs01732729
Type: Neutral
Formula: C9H9NO4
SMILES:   o1cccc1CNC(=O)\C=C\C(O)=O
InChI:   InChI=1/C9H9NO4/c11-8(3-4-9(12)13)10-6-7-2-1-5-14-7/h1-5H,6H2,(H,10,11)(H,12,13)/b4-3+

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Potential Energy
Epot(MMFF94)=-2.41103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.174 g/mol  logS: -1.78424  SlogP: 0.803  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431317  Sterimol/B1: 2.86963  Sterimol/B2: 2.97123  Sterimol/B3: 3.49086
  Sterimol/B4: 4.39218  Sterimol/L: 14.5862 
 
 Surface and Volume Properties
  Accessible surface: 411.32  Positive charged surface: 209.601  Negative charged surface: 201.719  Volume: 174.875
  Hydrophobic surface: 235.778  Hydrophilic surface: 175.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs01732730
IBS-ZINC00212641