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MDPI-ZINC03844361

 MMsINC code: MMs02177623
Type: Ionized
Formula: C13H17N2O6-
SMILES:   O=C1N(C)C(=O)N(C)C(C)=C1C(CC(=O)[O-])C(OCC)=O
InChI:   InChI=1/C13H18N2O6/c1-5-21-12(19)8(6-9(16)17)10-7(2)14(3)13(20)15(4)11(10)18/h8H,5-6H2,1-4H3,(H,16,17)/p-1/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=-5.69735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.287 g/mol  logS: -1.14689  SlogP: -0.8965  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161308  Sterimol/B1: 3.34306  Sterimol/B2: 4.98581  Sterimol/B3: 5.32719
  Sterimol/B4: 5.5014  Sterimol/L: 14.1122 
 
 Surface and Volume Properties
  Accessible surface: 506.473  Positive charged surface: 344.516  Negative charged surface: 161.957  Volume: 267
  Hydrophobic surface: 324.063  Hydrophilic surface: 182.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs02177622
MDPI-ZINC03844361