NCID-ZINC04917380

MMsINC code: MMs02416038

• Type: Neutral
• Formula: C₃₁H₂₅N₅O₈
• SMILES: O1C(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1n1c2N=C(NC(=O)c2nc1)N
• InChI: InChI=1/C31H25N5O8/c32-31-34-25-22(26(37)35-31)33-17-36(25)27-24(44-30(40)20-14-8-3-9-15-20)23(43-29(39)19-12-6-2-7-13-19)21(42-27)16-41-28(38)18-10-4-1-5-11-18/h1-15,17,21,23-24,27H,16H2,(H3,32,34,35,37)/t21-,23-,24+,27-/m1/s1

Potential Energy
Epot(MMFF94)=132.847 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 595.568 g/mol
• logS: -7.80149
• SlogP: 2.8738
• Reactive groups: 0

Topological Properties

• Globularity: 0.215017
• Sterimol/B1: 2.18611
• Sterimol/B2: 5.5636
• Sterimol/B3: 6.90146
• Sterimol/B4: 13.8044
• Sterimol/L: 18.7414

Surface and Volume Properties

• Accessible surface: 908.521
• Positive charged surface: 516.161
• Negative charged surface: 392.36
• Volume: 527.5
• Hydrophobic surface: 657.354
• Hydrophilic surface: 251.167

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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