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NCID-ZINC05723531

 MMsINC code: MMs02490340
Type: Neutral
Formula: C16H18N2O4
SMILES:   O1C(=NC(\C=N\C(CC(C)C)C(O)=O)C1=O)c1ccccc1
InChI:   InChI=1/C16H18N2O4/c1-10(2)8-12(15(19)20)17-9-13-16(21)22-14(18-13)11-6-4-3-5-7-11/h3-7,9-10,12-13H,8H2,1-2H3,(H,19,20)/b17-9+/t12-,13+/m1/s1

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Potential Energy
Epot(MMFF94)=73.8903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.33 g/mol  logS: -4.40032  SlogP: 1.9287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23245  Sterimol/B1: 3.66355  Sterimol/B2: 4.03142  Sterimol/B3: 5.75603
  Sterimol/B4: 6.15419  Sterimol/L: 13.7968 
 
 Surface and Volume Properties
  Accessible surface: 561.645  Positive charged surface: 336.48  Negative charged surface: 225.165  Volume: 286
  Hydrophobic surface: 348.556  Hydrophilic surface: 213.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs02490341
NCID-ZINC05723531