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NCID-ZINC05822374

 MMsINC code: MMs02502309
Type: Neutral
Formula: C13H14N2O6
SMILES:   OC(C(O)C(O)C=O)C(O)C(=O)Nc1ccccc1C#N
InChI:   InChI=1/C13H14N2O6/c14-5-7-3-1-2-4-8(7)15-13(21)12(20)11(19)10(18)9(17)6-16/h1-4,6,9-12,17-20H,(H,15,21)/t9-,10-,11+,12+/m1/s1

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Potential Energy
Epot(MMFF94)=102.861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.263 g/mol  logS: -1.16029  SlogP: -1.86072  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0671198  Sterimol/B1: 2.99138  Sterimol/B2: 3.55298  Sterimol/B3: 4.38451
  Sterimol/B4: 5.80858  Sterimol/L: 15.8981 
 
 Surface and Volume Properties
  Accessible surface: 502.108  Positive charged surface: 276.301  Negative charged surface: 225.807  Volume: 255.75
  Hydrophobic surface: 215.059  Hydrophilic surface: 287.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.