FDA-ZINC08101057

MMsINC code: MMs01727550

• Type: Neutral
• Formula: C₂₂H₄₃N₅O₁₃
• SMILES: O1C(CN)C(O)C(O)C(O)C1OC1C(O)C(OC2OC(CO)C(O)C(N)C2O)C(NC(=O)C(O)CCN)CC1N
• InChI: InChI=1/C22H43N5O13/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36)/t6-,7+,8+,9-,10-,11+,12+,13+,14+,15+,16+,17-,18-,19+,21+,22+/m0/s1

Potential Energy
Epot(MMFF94)=213.83 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 585.608 g/mol
• logS: 1.90969
• SlogP: -8.4242
• Reactive groups: 0

Topological Properties

• Globularity: 0.299454
• Sterimol/B1: 2.12335
• Sterimol/B2: 5.16758
• Sterimol/B3: 8.58694
• Sterimol/B4: 9.07703
• Sterimol/L: 15.8122

Surface and Volume Properties

• Accessible surface: 811.467
• Positive charged surface: 654.045
• Negative charged surface: 157.422
• Volume: 506.125
• Hydrophobic surface: 333.299
• Hydrophilic surface: 478.168

Pharmacophoric Properties

• Hydrogen bond donors: 13
• Hydrogen bond acceptors: 17
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 16

Drug- and Lead-like Properties

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