MDPI-ZINC03844355

MMsINC code: MMs02177611

• Type: Ionized
• Formula: C₉H₁₁N₂O₄-
• SMILES: O=C1N(C)C(=O)N(C=C1CCC(=O)[O-])C
• InChI: InChI=1/C9H12N2O4/c1-10-5-6(3-4-7(12)13)8(14)11(2)9(10)15/h5H,3-4H2,1-2H3,(H,12,13)/p-1

Potential Energy
Epot(MMFF94)=-12.2455 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 211.197 g/mol
• logS: -0.23079
• SlogP: -1.0758
• Reactive groups: 0

Topological Properties

• Globularity: 0.0765833
• Sterimol/B1: 2.0598
• Sterimol/B2: 2.95742
• Sterimol/B3: 3.09597
• Sterimol/B4: 7.24385
• Sterimol/L: 12.1668

Surface and Volume Properties

• Accessible surface: 404.666
• Positive charged surface: 267.825
• Negative charged surface: 136.841
• Volume: 188.5
• Hydrophobic surface: 238.971
• Hydrophilic surface: 165.695

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1