NCID-ZINC05811061

MMsINC code: MMs02500555

• Type: Neutral
• Formula: C₂₈H₃₄N₂O₁₂
• SMILES: O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1N1C(C)=C(C(OCC)=O)C(NC1=O)c1ccccc1
• InChI: InChI=1/C28H34N2O12/c1-7-37-27(35)21-14(2)30(28(36)29-22(21)19-11-9-8-10-12-19)26-25(41-18(6)34)24(40-17(5)33)23(39-16(4)32)20(42-26)13-38-15(3)31/h8-12,20,22-26H,7,13H2,1-6H3,(H,29,36)/t20-,22-,23+,24+,25+,26+/m0/s1

Potential Energy
Epot(MMFF94)=155.148 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 590.582 g/mol
• logS: -4.57311
• SlogP: 1.7686
• Reactive groups: 0

Topological Properties

• Globularity: 0.178877
• Sterimol/B1: 4.68992
• Sterimol/B2: 5.7459
• Sterimol/B3: 6.00022
• Sterimol/B4: 8.48438
• Sterimol/L: 16.7387

Surface and Volume Properties

• Accessible surface: 859.957
• Positive charged surface: 529.606
• Negative charged surface: 330.351
• Volume: 522.25
• Hydrophobic surface: 644.603
• Hydrophilic surface: 215.354

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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