NCID-ZINC05125070

MMsINC code: MMs02444182

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=161.231 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: 0.156369
• Sterimol/B1: 3.76826
• Sterimol/B2: 4.31047
• Sterimol/B3: 4.34613
• Sterimol/B4: 6.02392
• Sterimol/L: 13.0729

Surface and Volume Properties

• Accessible surface: 544.521
• Positive charged surface: 457.318
• Negative charged surface: 87.203
• Volume: 315.625
• Hydrophobic surface: 318.7
• Hydrophilic surface: 225.821

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