ASINEX-ZINC01670099

MMsINC code: MMs00255645

• Type: Neutral
• Formula: C₇H₁₀N₂O₈
• SMILES: OC(=O)CCC([N+](=O)[O-])([N+](=O)[O-])CCC(O)=O
• InChI: InChI=1/C7H10N2O8/c10-5(11)1-3-7(8(14)15,9(16)17)4-2-6(12)13/h1-4H2,(H,10,11)(H,12,13)

Potential Energy
Epot(MMFF94)=23.4968 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 250.163 g/mol
• logS: -1.32698
• SlogP: -0.0343
• Reactive groups: 1

Topological Properties

• Globularity: 0.103597
• Sterimol/B1: 3.8319
• Sterimol/B2: 3.96464
• Sterimol/B3: 4.08585
• Sterimol/B4: 4.1097
• Sterimol/L: 14.0167

Surface and Volume Properties

• Accessible surface: 406.261
• Positive charged surface: 184.114
• Negative charged surface: 222.147
• Volume: 186.75
• Hydrophobic surface: 96.5321
• Hydrophilic surface: 309.7289

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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