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PUBCHEM-ZINC05599577

 MMsINC code: MMs03319591
Type: Neutral
Formula: C11H14N2O4
SMILES:   O1C2N3C=C(CC)C(=O)N=C3OC2CC1CO
InChI:   InChI=1/C11H14N2O4/c1-2-6-4-13-10-8(3-7(5-14)16-10)17-11(13)12-9(6)15/h4,7-8,10,14H,2-3,5H2,1H3/t7-,8-,10+/m0/s1

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Potential Energy
Epot(MMFF94)=35.1821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.243 g/mol  logS: -1.48988  SlogP: -0.0154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0989821  Sterimol/B1: 2.82015  Sterimol/B2: 3.22381  Sterimol/B3: 4.02554
  Sterimol/B4: 5.66303  Sterimol/L: 12.3834 
 
 Surface and Volume Properties
  Accessible surface: 442.889  Positive charged surface: 306.843  Negative charged surface: 136.045  Volume: 213.875
  Hydrophobic surface: 262.635  Hydrophilic surface: 180.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.