NCID-ZINC05208908

MMsINC code: MMs02449377

• Type: Neutral
• Formula: C₂₆H₃₃N₃O₈
• SMILES: O(Cc1ccccc1)c1ccc(cc1)CC(NC(=O)C(NC(OC(C)(C)C)=O)CO)C(=O)NCC(O)=O
• InChI: InChI=1/C26H33N3O8/c1-26(2,3)37-25(35)29-21(15-30)24(34)28-20(23(33)27-14-22(31)32)13-17-9-11-19(12-10-17)36-16-18-7-5-4-6-8-18/h4-12,20-21,30H,13-16H2,1-3H3,(H,27,33)(H,28,34)(H,29,35)(H,31,32)/t20-,21+/m0/s1

Potential Energy
Epot(MMFF94)=118.901 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 515.563 g/mol
• logS: -4.60765
• SlogP: 1.64567
• Reactive groups: 0

Topological Properties

• Globularity: 0.0566317
• Sterimol/B1: 2.11618
• Sterimol/B2: 3.54576
• Sterimol/B3: 4.2942
• Sterimol/B4: 15.2066
• Sterimol/L: 20.3769

Surface and Volume Properties

• Accessible surface: 868.081
• Positive charged surface: 544.839
• Negative charged surface: 323.242
• Volume: 484.875
• Hydrophobic surface: 564.66
• Hydrophilic surface: 303.421

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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