NCID-ZINC05125071

MMsINC code: MMs02444183

• Type: Neutral
• Formula: C₁₄H₂₇NO₉
• SMILES: O1C(CO)C(O)C(O)C(NC)C1OC1C(O)(CO)C(OC1OC)C
• InChI: InChI=1/C14H27NO9/c1-6-14(20,5-17)11(13(21-3)22-6)24-12-8(15-2)10(19)9(18)7(4-16)23-12/h6-13,15-20H,4-5H2,1-3H3/t6-,7+,8-,9-,10+,11-,12-,13-,14+/m1/s1

Potential Energy
Epot(MMFF94)=167.973 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 353.368 g/mol
• logS: 0.69831
• SlogP: -3.4868
• Reactive groups: 0

Topological Properties

• Globularity: 0.206279
• Sterimol/B1: 3.2694
• Sterimol/B2: 4.88129
• Sterimol/B3: 5.21944
• Sterimol/B4: 5.35484
• Sterimol/L: 12.9492

Surface and Volume Properties

• Accessible surface: 553.539
• Positive charged surface: 477.638
• Negative charged surface: 75.9008
• Volume: 312.875
• Hydrophobic surface: 336.19
• Hydrophilic surface: 217.349

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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