NCID-ZINC05545556

MMsINC code: MMs02473720

• Type: Neutral
• Formula: C₂₃H₂₇N₆O₁₃P
• SMILES: P(OC1c2n(c3c(C(=O)C(=N)C(C)C3=O)c2COC(=O)N)CC1N)(OCC1OC(N2C=CC(=O)NC2=O)C(O)C1O)(O)=O
• InChI: InChI=1/C23H27N6O13P/c1-7-13(25)18(33)12-8(5-39-22(26)35)14-20(9(24)4-29(14)15(12)16(7)31)42-43(37,38)40-6-10-17(32)19(34)21(41-10)28-3-2-11(30)27-23(28)36/h2-3,7,9-10,17,19-21,25,32,34H,4-6,24H2,1H3,(H2,26,35)(H,37,38)(H,27,30,36)/b25-13+/t7-,9+,10+,17-,19-,20-,21+/m0/s1

Potential Energy
Epot(MMFF94)=80.58 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 626.472 g/mol
• logS: -1.95898
• SlogP: -2.29583
• Reactive groups: 0

Topological Properties

• Globularity: 0.099391
• Sterimol/B1: 2.41254
• Sterimol/B2: 5.2731
• Sterimol/B3: 6.58265
• Sterimol/B4: 7.39425
• Sterimol/L: 20.8304

Surface and Volume Properties

• Accessible surface: 847.819
• Positive charged surface: 523.02
• Negative charged surface: 324.799
• Volume: 498.25
• Hydrophobic surface: 304.245
• Hydrophilic surface: 543.574

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 14
• 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: 3
• Oprea's lead like rule: 0