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PUBCHEM-ZINC02028939

 MMsINC code: MMs02858285
Type: Neutral
Formula: C11H9NO4
SMILES:   O1C(=NC(CC(O)=O)C1=O)c1ccccc1
InChI:   InChI=1/C11H9NO4/c13-9(14)6-8-11(15)16-10(12-8)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,13,14)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=29.0652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.196 g/mol  logS: -2.5955  SlogP: 0.8333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038377  Sterimol/B1: 2.75138  Sterimol/B2: 3.24548  Sterimol/B3: 3.42327
  Sterimol/B4: 5.61674  Sterimol/L: 12.9128 
 
 Surface and Volume Properties
  Accessible surface: 419.719  Positive charged surface: 227.498  Negative charged surface: 192.221  Volume: 194.625
  Hydrophobic surface: 248.915  Hydrophilic surface: 170.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02858286
PUBCHEM-ZINC02028939