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IBS-ZINC00451413

 MMsINC code: MMs01736264
Type: Tautomer
Formula: C11H14N2O4
SMILES:   O1N=C(C)C(C(CC)c2c(noc2O)C)C1=O
InChI:   InChI=1/C11H14N2O4/c1-4-7(8-5(2)12-16-10(8)14)9-6(3)13-17-11(9)15/h7-8,15H,4H2,1-3H3/t7-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=81.2712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.243 g/mol  logS: -2.5385  SlogP: 1.73112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.502486  Sterimol/B1: 3.02315  Sterimol/B2: 4.82942  Sterimol/B3: 5.15437
  Sterimol/B4: 5.38876  Sterimol/L: 10.6576 
 
 Surface and Volume Properties
  Accessible surface: 398.725  Positive charged surface: 204.56  Negative charged surface: 194.164  Volume: 211.875
  Hydrophobic surface: 232.078  Hydrophilic surface: 166.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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MMs01736263
IBS-ZINC00451413