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AURORAFEINCHEMIE-ZINC02557565

 MMsINC code: MMs00454711
Type: Neutral
Formula: C11H12N2O4
SMILES:   O(C)c1c(N)c(cc(C(OCC)=O)c1O)C#N
InChI:   InChI=1/C11H12N2O4/c1-3-17-11(15)7-4-6(5-12)8(13)10(16-2)9(7)14/h4,14H,3,13H2,1-2H3

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Potential Energy
Epot(MMFF94)=79.8153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.227 g/mol  logS: -1.85406  SlogP: 1.03138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326068  Sterimol/B1: 2.50656  Sterimol/B2: 2.9166  Sterimol/B3: 4.50003
  Sterimol/B4: 5.87393  Sterimol/L: 13.7307 
 
 Surface and Volume Properties
  Accessible surface: 452.223  Positive charged surface: 320.879  Negative charged surface: 131.344  Volume: 214.75
  Hydrophobic surface: 239.807  Hydrophilic surface: 212.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.