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PUBCHEM-ZINC06521234

 MMsINC code: MMs03779639
Type: Neutral
Formula: C11H14N2O4
SMILES:   O1C(C=CC1N1C=C(C)C(=O)NC1=O)(CO)C
InChI:   InChI=1/C11H14N2O4/c1-7-5-13(10(16)12-9(7)15)8-3-4-11(2,6-14)17-8/h3-5,8,14H,6H2,1-2H3,(H,12,15,16)/t8-,11+/m1/s1

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Potential Energy
Epot(MMFF94)=26.8343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.243 g/mol  logS: -1.12671  SlogP: 0.1055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746546  Sterimol/B1: 2.68017  Sterimol/B2: 3.12583  Sterimol/B3: 3.72922
  Sterimol/B4: 5.13803  Sterimol/L: 12.7252 
 
 Surface and Volume Properties
  Accessible surface: 432.819  Positive charged surface: 285.204  Negative charged surface: 147.615  Volume: 216.375
  Hydrophobic surface: 233.442  Hydrophilic surface: 199.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.