NCID-ZINC01857389

MMsINC code: MMs02372504

• Type: Ionized
• Formula: C₁₀H₁₅NO₆-2
• SMILES: O=C([O-])CCC([N+](=O)[O-])(CCC(=O)[O-])CCC
• InChI: InChI=1/C10H17NO6/c1-2-5-10(11(16)17,6-3-8(12)13)7-4-9(14)15/h2-7H2,1H3,(H,12,13)(H,14,15)/p-2

Potential Energy
Epot(MMFF94)=29.4266 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 245.231 g/mol
• logS: -2.07541
• SlogP: -1.1378
• Reactive groups: 1

Topological Properties

• Globularity: 0.225607
• Sterimol/B1: 2.17624
• Sterimol/B2: 3.65664
• Sterimol/B3: 4.45872
• Sterimol/B4: 7.84356
• Sterimol/L: 13.2783

Surface and Volume Properties

• Accessible surface: 439.982
• Positive charged surface: 203.218
• Negative charged surface: 236.764
• Volume: 218
• Hydrophobic surface: 167.71
• Hydrophilic surface: 272.272

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 4
• 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