NCID-ZINC06005099

MMsINC code: MMs02515731

• Type: Neutral
• Formula: C₂₆H₃₂N₄O₇
• SMILES: O(Cc1ccccc1)C(=O)CC(NC(OCc1ccccc1)=O)C(=O)NC(C(=O)NC(C(=O)N)C)(C)C
• InChI: InChI=1/C26H32N4O7/c1-17(22(27)32)28-24(34)26(2,3)30-23(33)20(14-21(31)36-15-18-10-6-4-7-11-18)29-25(35)37-16-19-12-8-5-9-13-19/h4-13,17,20H,14-16H2,1-3H3,(H2,27,32)(H,28,34)(H,29,35)(H,30,33)/t17-,20+/m1/s1

Potential Energy
Epot(MMFF94)=109.711 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 512.563 g/mol
• logS: -5.27115
• SlogP: 1.8325
• Reactive groups: 1

Topological Properties

• Globularity: 0.0719754
• Sterimol/B1: 4.17765
• Sterimol/B2: 4.6362
• Sterimol/B3: 8.58822
• Sterimol/B4: 9.0655
• Sterimol/L: 19.9724

Surface and Volume Properties

• Accessible surface: 888.276
• Positive charged surface: 544.771
• Negative charged surface: 343.505
• Volume: 481.875
• Hydrophobic surface: 611.799
• Hydrophilic surface: 276.477

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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