PUBCHEM-ZINC05884055

MMsINC code: MMs03427829

• Type: Neutral
• Formula: C₁₀H₁₇NO₉
• SMILES: OC(C(NC(=O)C)C(O)C(=O)C(O)=O)C(O)C(O)CO
• InChI: InChI=1/C10H17NO9/c1-3(13)11-5(8(17)9(18)10(19)20)7(16)6(15)4(14)2-12/h4-8,12,14-17H,2H2,1H3,(H,11,13)(H,19,20)/t4-,5+,6-,7-,8-/m1/s1

Potential Energy
Epot(MMFF94)=86.2182 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 295.244 g/mol
• logS: 0.91504
• SlogP: -4.4193
• Reactive groups: 0

Topological Properties

• Globularity: 0.166449
• Sterimol/B1: 2.11659
• Sterimol/B2: 3.22729
• Sterimol/B3: 4.27292
• Sterimol/B4: 7.30706
• Sterimol/L: 14.2387

Surface and Volume Properties

• Accessible surface: 482.562
• Positive charged surface: 294.616
• Negative charged surface: 187.946
• Volume: 245.125
• Hydrophobic surface: 154.438
• Hydrophilic surface: 328.124

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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