NCID-ZINC01738177

MMsINC code: MMs02358733

• Type: Neutral
• Formula: C₂₆H₂₄N₂O₈
• SMILES: O(CC)c1ccc(NC(=O)c2cc(C(O)=O)c(cc2C(O)=O)C(=O)Nc2ccc(OCC)cc2)cc1
• InChI: InChI=1/C26H24N2O8/c1-3-35-17-9-5-15(6-10-17)27-23(29)19-13-22(26(33)34)20(14-21(19)25(31)32)24(30)28-16-7-11-18(12-8-16)36-4-2/h5-14H,3-4H2,1-2H3,(H,27,29)(H,28,30)(H,31,32)(H,33,34)

Potential Energy
Epot(MMFF94)=143.03 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 492.484 g/mol
• logS: -6.01884
• SlogP: 4.385
• Reactive groups: 0

Topological Properties

• Globularity: 0.0288789
• Sterimol/B1: 3.4664
• Sterimol/B2: 5.13199
• Sterimol/B3: 5.56018
• Sterimol/B4: 6.0352
• Sterimol/L: 26.4056

Surface and Volume Properties

• Accessible surface: 820.551
• Positive charged surface: 523.475
• Negative charged surface: 297.076
• Volume: 443.375
• Hydrophobic surface: 532.49
• Hydrophilic surface: 288.061

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0