PUBCHEM-ZINC04830721

MMsINC code: MMs03176790

• Type: Neutral
• Formula: C₂₈H₃₁N₇O₇
• SMILES: O1C(CO)C(NC(=O)C(NC(OCc2ccccc2)=O)Cc2ccc(OC)cc2)C(O)C1n1c2ncnc(N)c2nc1
• InChI: InChI=1/C28H31N7O7/c1-40-18-9-7-16(8-10-18)11-19(33-28(39)41-13-17-5-3-2-4-6-17)26(38)34-21-20(12-36)42-27(23(21)37)35-15-32-22-24(29)30-14-31-25(22)35/h2-10,14-15,19-21,23,27,36-37H,11-13H2,1H3,(H,33,39)(H,34,38)(H2,29,30,31)/t19-,20-,21-,23+,27-/m0/s1

Potential Energy
Epot(MMFF94)=144.514 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 577.598 g/mol
• logS: -5.23483
• SlogP: 1.05207
• Reactive groups: 0

Topological Properties

• Globularity: 0.0359077
• Sterimol/B1: 2.13596
• Sterimol/B2: 2.92943
• Sterimol/B3: 4.86049
• Sterimol/B4: 11.9047
• Sterimol/L: 23.782

Surface and Volume Properties

• Accessible surface: 900.939
• Positive charged surface: 630.843
• Negative charged surface: 270.096
• Volume: 519.125
• Hydrophobic surface: 569.603
• Hydrophilic surface: 331.336

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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