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IBS-ZINC00451413

 MMsINC code: MMs01736265
Type: Tautomer
Formula: C11H14N2O4
SMILES:   O1NC(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/h7,12,15H,4H2,1-3H3/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=84.1752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.243 g/mol  logS: -2.20202  SlogP: 1.51762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.330861  Sterimol/B1: 2.53086  Sterimol/B2: 2.5329  Sterimol/B3: 5.11304
  Sterimol/B4: 7.93233  Sterimol/L: 10.1763 
 
 Surface and Volume Properties
  Accessible surface: 407.195  Positive charged surface: 231.964  Negative charged surface: 175.23  Volume: 213.75
  Hydrophobic surface: 239.772  Hydrophilic surface: 167.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01736263
IBS-ZINC00451413