NCID-ZINC04917384

MMsINC code: MMs02416039

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=149.468 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: 0.0685644
• Sterimol/B1: 2.60027
• Sterimol/B2: 3.969
• Sterimol/B3: 4.69542
• Sterimol/B4: 13.077
• Sterimol/L: 19.7456

Surface and Volume Properties

• Accessible surface: 860.39
• Positive charged surface: 484.389
• Negative charged surface: 376.001
• Volume: 525.125
• Hydrophobic surface: 613.531
• Hydrophilic surface: 246.859

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