FDA-ZINC08101153

MMsINC code: MMs01727696

• Type: Neutral
• Formula: C₂₃H₄₆N₆O₁₃
• SMILES: O1C(CN)C(O)C(O)C(N)C1OC1C(O)C(OC1CO)OC1C(OC2OC(CN)C(O)C(O)C2N)C(N)CC(N)C1O
• InChI: InChI=1/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8-,9-,10+,11+,12+,13+,14+,15-,16-,17+,18+,19+,20-,21+,22+,23+/m0/s1

Potential Energy
Epot(MMFF94)=246.587 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 614.65 g/mol
• logS: 2.38392
• SlogP: -8.8953
• Reactive groups: 0

Topological Properties

• Globularity: 0.129002
• Sterimol/B1: 3.84511
• Sterimol/B2: 4.44517
• Sterimol/B3: 5.90852
• Sterimol/B4: 9.1651
• Sterimol/L: 17.4689

Surface and Volume Properties

• Accessible surface: 879.039
• Positive charged surface: 740.481
• Negative charged surface: 138.558
• Volume: 532.375
• Hydrophobic surface: 356.756
• Hydrophilic surface: 522.283

Pharmacophoric Properties

• Hydrogen bond donors: 13
• Hydrogen bond acceptors: 19
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 19

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0