NCID-ZINC05813022

MMsINC code: MMs02501930

• Type: Neutral
• Formula: C₁₈H₃₄N₄O₁₀
• SMILES: O1CC(O)C(O)C(O)C1NC(=O)NCCCCCCNC(=O)NC1OCC(O)C(O)C1O
• InChI: InChI=1/C18H34N4O10/c23-9-7-31-15(13(27)11(9)25)21-17(29)19-5-3-1-2-4-6-20-18(30)22-16-14(28)12(26)10(24)8-32-16/h9-16,23-28H,1-8H2,(H2,19,21,29)(H2,20,22,30)/t9-,10+,11-,12+,13-,14+,15+,16-

Potential Energy
Epot(MMFF94)=65.7482 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 466.488 g/mol
• logS: 0.44562
• SlogP: -3.9768
• Reactive groups: 1

Topological Properties

• Globularity: 0.0146058
• Sterimol/B1: 2.21985
• Sterimol/B2: 3.22426
• Sterimol/B3: 3.81839
• Sterimol/B4: 5.4364
• Sterimol/L: 26.8803

Surface and Volume Properties

• Accessible surface: 804.559
• Positive charged surface: 640.723
• Negative charged surface: 163.836
• Volume: 412.375
• Hydrophobic surface: 412.515
• Hydrophilic surface: 392.044

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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