NCID-ZINC04917374

MMsINC code: MMs02416037

• 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)=140.1 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: 0.146131
• Sterimol/B1: 3.93664
• Sterimol/B2: 5.28264
• Sterimol/B3: 5.5052
• Sterimol/B4: 10.0403
• Sterimol/L: 20.8122

Surface and Volume Properties

• Accessible surface: 849.81
• Positive charged surface: 481.052
• Negative charged surface: 368.758
• Volume: 525.375
• Hydrophobic surface: 599.973
• Hydrophilic surface: 249.837

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