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NCID-ZINC01591510

 MMsINC code: MMs02246197
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-/m1/s1

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Potential Energy
Epot(MMFF94)=26.4761 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: 0.100111  Sterimol/B1: 2.32405  Sterimol/B2: 4.0645  Sterimol/B3: 4.53833
  Sterimol/B4: 5.18513  Sterimol/L: 11.9082 
 
 Surface and Volume Properties
  Accessible surface: 410.848  Positive charged surface: 285.029  Negative charged surface: 125.819  Volume: 194.375
  Hydrophobic surface: 203.712  Hydrophilic surface: 207.136
 
 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
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Parent related molecule:


MMs02246195
NCID-ZINC01591510