NCID-ZINC05411543

MMsINC code: MMs02460263

• Type: Neutral
• Formula: C₁₀H₂₀N₂O₈
• SMILES: O(C(=O)CNNC(=O)C(O)C(O)C(O)C(O)CO)CC
• InChI: InChI=1/C10H20N2O8/c1-2-20-6(15)3-11-12-10(19)9(18)8(17)7(16)5(14)4-13/h5,7-9,11,13-14,16-18H,2-4H2,1H3,(H,12,19)/t5-,7-,8+,9-/m1/s1

Potential Energy
Epot(MMFF94)=120.151 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 296.276 g/mol
• logS: 0.81692
• SlogP: -4.3938
• Reactive groups: 1

Topological Properties

• Globularity: 0.031325
• Sterimol/B1: 2.66213
• Sterimol/B2: 3.11546
• Sterimol/B3: 3.3721
• Sterimol/B4: 5.89514
• Sterimol/L: 18.6564

Surface and Volume Properties

• Accessible surface: 542.886
• Positive charged surface: 378.56
• Negative charged surface: 164.326
• Volume: 256.625
• Hydrophobic surface: 234.951
• Hydrophilic surface: 307.935

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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