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PUBCHEM-ZINC03623866

 MMsINC code: MMs03025196
Type: Ionized
Formula: C15H18N3O6+
SMILES:   O(C)C1=C(C)C(=O)c2n3c(C(O)C([NH3+])C3)c(c2C1=O)COC(=O)N
InChI:   InChI=1/C15H17N3O6/c1-5-11(19)10-8(13(21)14(5)23-2)6(4-24-15(17)22)9-12(20)7(16)3-18(9)10/h7,12,20H,3-4,16H2,1-2H3,(H2,17,22)/p+1/t7-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=44.871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.324 g/mol  logS: -1.31156  SlogP: -0.3314  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.129295  Sterimol/B1: 2.92627  Sterimol/B2: 3.32829  Sterimol/B3: 4.76214
  Sterimol/B4: 8.20578  Sterimol/L: 12.4315 
 
 Surface and Volume Properties
  Accessible surface: 558.217  Positive charged surface: 408.457  Negative charged surface: 149.76  Volume: 291.75
  Hydrophobic surface: 248.857  Hydrophilic surface: 309.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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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MMs03025195
PUBCHEM-ZINC03623866