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PUBCHEM-ZINC06521261

 MMsINC code: MMs03779657
Type: Neutral
Formula: C11H14N2O4
SMILES:   O1C(C=CCC1N1C=C(C)C(=O)NC1=O)CO
InChI:   InChI=1/C11H14N2O4/c1-7-5-13(11(16)12-10(7)15)9-4-2-3-8(6-14)17-9/h2-3,5,8-9,14H,4,6H2,1H3,(H,12,15,16)/t8-,9+/m0/s1

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Potential Energy
Epot(MMFF94)=21.5135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.243 g/mol  logS: -0.68142  SlogP: 0.1055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144255  Sterimol/B1: 2.60744  Sterimol/B2: 2.77728  Sterimol/B3: 4.5189
  Sterimol/B4: 4.59262  Sterimol/L: 12.803 
 
 Surface and Volume Properties
  Accessible surface: 439.001  Positive charged surface: 299.685  Negative charged surface: 139.317  Volume: 215
  Hydrophobic surface: 259.78  Hydrophilic surface: 179.221
 
 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.