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ENAMINE-ZINC03220556

 MMsINC code: MMs01313087
Type: Ionized
Formula: C13H16N3O5-
SMILES:   O=C1C2=C(NC1CC(=O)[O-])N(CCCC)C(=O)N(C)C2=O
InChI:   InChI=1/C13H17N3O5/c1-3-4-5-16-11-9(12(20)15(2)13(16)21)10(19)7(14-11)6-8(17)18/h7,14H,3-6H2,1-2H3,(H,17,18)/p-1/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=-13.7645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.287 g/mol  logS: -1.99496  SlogP: -1.427  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0966874  Sterimol/B1: 2.2264  Sterimol/B2: 3.98682  Sterimol/B3: 5.91508
  Sterimol/B4: 7.2511  Sterimol/L: 12.8007 
 
 Surface and Volume Properties
  Accessible surface: 502.737  Positive charged surface: 326.369  Negative charged surface: 176.368  Volume: 259.875
  Hydrophobic surface: 273.795  Hydrophilic surface: 228.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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MMs01313086
ENAMINE-ZINC03220556