NCID-ZINC05369040

MMsINC code: MMs02455225

• Type: Neutral
• Formula: C₁₆H₃₀N₄O₁₁
• SMILES: O1C(OC2OC(CNC(=O)NC)C(O)C(O)C2O)(CO)C(O)C(O)C1CNC(=O)NC
• InChI: InChI=1/C16H30N4O11/c1-17-14(27)19-3-6-8(22)10(24)11(25)13(29-6)31-16(5-21)12(26)9(23)7(30-16)4-20-15(28)18-2/h6-13,21-26H,3-5H2,1-2H3,(H2,17,19,27)(H2,18,20,28)/t6-,7+,8-,9-,10+,11+,12-,13+,16-/m1/s1

Potential Energy
Epot(MMFF94)=94.0387 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 454.433 g/mol
• logS: 0.93483
• SlogP: -5.5222
• Reactive groups: 1

Topological Properties

• Globularity: 0.221194
• Sterimol/B1: 3.125
• Sterimol/B2: 4.88787
• Sterimol/B3: 5.7351
• Sterimol/B4: 7.69515
• Sterimol/L: 13.8003

Surface and Volume Properties

• Accessible surface: 636.801
• Positive charged surface: 528.667
• Negative charged surface: 108.134
• Volume: 385.625
• Hydrophobic surface: 328.177
• Hydrophilic surface: 308.624

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0