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NCID-ZINC01591511

 MMsINC code: MMs02246202
Type: Tautomer
Formula: C9H12N2O5
SMILES:   O=C1CCC(=O)/C(=C(\O)/N)/C1NC(OC)=O
InChI:   InChI=1/C9H12N2O5/c1-16-9(15)11-7-5(13)3-2-4(12)6(7)8(10)14/h7,14H,2-3,10H2,1H3,(H,11,15)/b8-6-/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=27.8819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.204 g/mol  logS: -0.35212  SlogP: -0.6287  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0699871  Sterimol/B1: 2.63765  Sterimol/B2: 3.17421  Sterimol/B3: 4.64681
  Sterimol/B4: 5.00862  Sterimol/L: 12.2636 
 
 Surface and Volume Properties
  Accessible surface: 408.232  Positive charged surface: 280.887  Negative charged surface: 127.344  Volume: 193
  Hydrophobic surface: 210.281  Hydrophilic surface: 197.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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
  search links for this molecule:  
   
Parent related molecule:


MMs02246199
NCID-ZINC01591511