SIAL-ZINC05273691

MMsINC code: MMs03927121

• Type: Neutral
• Formula: C₃₉H₃₇N₅O₈
• SMILES: O1C(COC(=O)COc2ccccc2)C(OC(c2ccc(OC)cc2)(c2ccc(OC)cc2)c2ccccc2)CC1n1c2N=C(NC(=O)c2nc1)N
• InChI: InChI=1/C39H37N5O8/c1-47-28-17-13-26(14-18-28)39(25-9-5-3-6-10-25,27-15-19-29(48-2)20-16-27)52-31-21-33(44-24-41-35-36(44)42-38(40)43-37(35)46)51-32(31)22-50-34(45)23-49-30-11-7-4-8-12-30/h3-20,24,31-33H,21-23H2,1-2H3,(H3,40,42,43,46)/t31-,32+,33+/m0/s1

Potential Energy
Epot(MMFF94)=225.835 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 703.752 g/mol
• logS: -9.27504
• SlogP: 5.2839
• Reactive groups: 1

Topological Properties

• Globularity: 0.201659
• Sterimol/B1: 2.15643
• Sterimol/B2: 3.92164
• Sterimol/B3: 10.676
• Sterimol/B4: 12.5706
• Sterimol/L: 20.4271

Surface and Volume Properties

• Accessible surface: 1033.2
• Positive charged surface: 702.801
• Negative charged surface: 330.402
• Volume: 646.625
• Hydrophobic surface: 798.451
• Hydrophilic surface: 234.749

Pharmacophoric Properties

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

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0