NCID-ZINC05179514

MMsINC code: MMs02445934

• Type: Neutral
• Formula: C₂₆H₃₃N₃O₁₃
• SMILES: O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(NC(=O)C)C1NC(=O)CC(NC(OCc1ccccc1)=O)C(O)=O
• InChI: InChI=1/C26H33N3O13/c1-13(30)27-21-23(41-16(4)33)22(40-15(3)32)19(12-38-14(2)31)42-24(21)29-20(34)10-18(25(35)36)28-26(37)39-11-17-8-6-5-7-9-17/h5-9,18-19,21-24H,10-12H2,1-4H3,(H,27,30)(H,28,37)(H,29,34)(H,35,36)/t18-,19-,21+,22+,23+,24-/m0/s1

Potential Energy
Epot(MMFF94)=72.318 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 595.558 g/mol
• logS: -3.25689
• SlogP: -0.2052
• Reactive groups: 0

Topological Properties

• Globularity: 0.177129
• Sterimol/B1: 2.90697
• Sterimol/B2: 5.42246
• Sterimol/B3: 9.21078
• Sterimol/B4: 9.69639
• Sterimol/L: 18.8666

Surface and Volume Properties

• Accessible surface: 951.628
• Positive charged surface: 560.997
• Negative charged surface: 390.631
• Volume: 524.5
• Hydrophobic surface: 630.972
• Hydrophilic surface: 320.656

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 9
• 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