PUBCHEM-ZINC05997920

MMsINC code: MMs03481953

• Type: Neutral
• Formula: C₁₀H₁₉NO₈
• SMILES: O1C(N)(C(O)C(O)C(O)=O)C(O)CC(O)C1COC
• InChI: InChI=1/C10H19NO8/c1-18-3-5-4(12)2-6(13)10(11,19-5)8(15)7(14)9(16)17/h4-8,12-15H,2-3,11H2,1H3,(H,16,17)/t4-,5-,6+,7+,8-,10-/m1/s1

Potential Energy
Epot(MMFF94)=97.6305 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 281.261 g/mol
• logS: 0.84057
• SlogP: -3.3951
• Reactive groups: 0

Topological Properties

• Globularity: 0.243624
• Sterimol/B1: 2.43322
• Sterimol/B2: 3.49474
• Sterimol/B3: 3.92063
• Sterimol/B4: 8.22647
• Sterimol/L: 12.0014

Surface and Volume Properties

• Accessible surface: 468.056
• Positive charged surface: 369.212
• Negative charged surface: 98.8437
• Volume: 240
• Hydrophobic surface: 218.42
• Hydrophilic surface: 249.636

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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