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MDPI-ZINC03844362

 MMsINC code: MMs02177624
Type: Neutral
Formula: C13H18N2O6
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)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=19.8337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.295 g/mol  logS: -0.88644  SlogP: 0.4382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20123  Sterimol/B1: 2.65085  Sterimol/B2: 4.58124  Sterimol/B3: 4.98266
  Sterimol/B4: 6.52089  Sterimol/L: 13.6802 
 
 Surface and Volume Properties
  Accessible surface: 514.286  Positive charged surface: 372.255  Negative charged surface: 142.031  Volume: 267.375
  Hydrophobic surface: 337.597  Hydrophilic surface: 176.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02177625
MDPI-ZINC03844362