SIAL-ZINC04556571

MMsINC code: MMs03922673

• Type: Ionized
• Formula: C₃₉H₄₀N₅O₁₀-
• SMILES: O1C(COC(c2ccc(OC)cc2)(c2ccc(OC)cc2)c2ccccc2)C(OC(=O)CCC(=O)[O-])CC1n1c2N=C(NC(=O)c2nc1)NC(=O)C(C)C
• InChI: InChI=1/C39H41N5O10/c1-23(2)36(48)42-38-41-35-34(37(49)43-38)40-22-44(35)31-20-29(54-33(47)19-18-32(45)46)30(53-31)21-52-39(24-8-6-5-7-9-24,25-10-14-27(50-3)15-11-25)26-12-16-28(51-4)17-13-26/h5-17,22-23,29-31H,18-21H2,1-4H3,(H,45,46)(H2,41,42,43,48,49)/p-1/t29-,30+,31+/m1/s1

Potential Energy
Epot(MMFF94)=122.826 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 738.774 g/mol
• logS: -8.14267
• SlogP: 3.5485
• Reactive groups: 1

Topological Properties

• Globularity: 0.146309
• Sterimol/B1: 5.5964
• Sterimol/B2: 6.98362
• Sterimol/B3: 7.36219
• Sterimol/B4: 11.4364
• Sterimol/L: 20.8293

Surface and Volume Properties

• Accessible surface: 1105.57
• Positive charged surface: 714.09
• Negative charged surface: 391.478
• Volume: 679.25
• Hydrophobic surface: 767.19
• Hydrophilic surface: 338.38

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 9
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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