PUBCHEM-ZINC04773640

MMsINC code: MMs03169056

• Type: Neutral
• Formula: C₂₈H₂₈N₆O₇
• SMILES: O1C(C2OC(OC2C1n1c2ncnc(N)c2nc1)(C)C)COC(=O)c1ccc(NC(OCc2ccccc2)=O)cc1
• InChI: InChI=1/C28H28N6O7/c1-28(2)40-21-19(39-25(22(21)41-28)34-15-32-20-23(29)30-14-31-24(20)34)13-37-26(35)17-8-10-18(11-9-17)33-27(36)38-12-16-6-4-3-5-7-16/h3-11,14-15,19,21-22,25H,12-13H2,1-2H3,(H,33,36)(H2,29,30,31)/t19-,21-,22+,25-/m0/s1

Potential Energy
Epot(MMFF94)=145.14 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 560.567 g/mol
• logS: -6.93768
• SlogP: 3.7936
• Reactive groups: 0

Topological Properties

• Globularity: 0.0336324
• Sterimol/B1: 2.87023
• Sterimol/B2: 3.68389
• Sterimol/B3: 5.72994
• Sterimol/B4: 8.97587
• Sterimol/L: 25.6312

Surface and Volume Properties

• Accessible surface: 897.531
• Positive charged surface: 588.781
• Negative charged surface: 308.75
• Volume: 502.625
• Hydrophobic surface: 568.348
• Hydrophilic surface: 329.183

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 8
• 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