MDPI-ZINC03845786

MMsINC code: MMs02179124

• Type: Neutral
• Formula: C₉H₁₀N₂O₄
• SMILES: OC(=O)CCc1ccc(N)cc1[N+](=O)[O-]
• InChI: InChI=1/C9H10N2O4/c10-7-3-1-6(2-4-9(12)13)8(5-7)11(14)15/h1,3,5H,2,4,10H2,(H,12,13)

Potential Energy
Epot(MMFF94)=57.3944 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 210.189 g/mol
• logS: -1.80878
• SlogP: 1.19417
• Reactive groups: 0

Topological Properties

• Globularity: 0.062552
• Sterimol/B1: 2.51985
• Sterimol/B2: 2.92298
• Sterimol/B3: 3.0159
• Sterimol/B4: 6.44431
• Sterimol/L: 12.9058

Surface and Volume Properties

• Accessible surface: 387.135
• Positive charged surface: 208.654
• Negative charged surface: 178.481
• Volume: 179.25
• Hydrophobic surface: 166.573
• Hydrophilic surface: 220.562

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 2
• Acid groups: 0
• 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