NCID-ZINC05411540

MMsINC code: MMs02460262

• 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)=116.91 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: 0.0422664
• Sterimol/B1: 2.79091
• Sterimol/B2: 3.52818
• Sterimol/B3: 3.59572
• Sterimol/B4: 5.96451
• Sterimol/L: 18.5313

Surface and Volume Properties

• Accessible surface: 549.833
• Positive charged surface: 381.546
• Negative charged surface: 168.288
• Volume: 256.75
• Hydrophobic surface: 232.904
• Hydrophilic surface: 316.929

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