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PUBCHEM-ZINC03635598

 MMsINC code: MMs03029609
Type: Neutral
Formula: C16H19N3O6
SMILES:   O(C)C1=C(C)C(=O)c2n3c(C(O)C(NC)C3)c(c2C1=O)COC(=O)N
InChI:   InChI=1/C16H19N3O6/c1-6-12(20)11-9(14(22)15(6)24-3)7(5-25-16(17)23)10-13(21)8(18-2)4-19(10)11/h8,13,18,21H,4-5H2,1-3H3,(H2,17,23)/t8-,13-/m0/s1

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Potential Energy
Epot(MMFF94)=66.188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.343 g/mol  logS: -1.41153  SlogP: 0.6461  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0991778  Sterimol/B1: 2.28148  Sterimol/B2: 2.88745  Sterimol/B3: 4.50178
  Sterimol/B4: 10.0845  Sterimol/L: 14.6462 
 
 Surface and Volume Properties
  Accessible surface: 578.296  Positive charged surface: 427.416  Negative charged surface: 150.88  Volume: 309.625
  Hydrophobic surface: 330.892  Hydrophilic surface: 247.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs03029610
PUBCHEM-ZINC03635598