NCID-ZINC05052755

MMsINC code: MMs02434111

• Type: Neutral
• Formula: C₂₆H₄₀N₄O₇
• SMILES: O(Cc1ccccc1)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NCC(OC)=O)C
• InChI: InChI=1/C26H40N4O7/c1-16(2)12-20(24(33)27-14-22(31)36-6)30-25(34)21(13-17(3)4)29-23(32)18(5)28-26(35)37-15-19-10-8-7-9-11-19/h7-11,16-18,20-21H,12-15H2,1-6H3,(H,27,33)(H,28,35)(H,29,32)(H,30,34)/t18-,20+,21+/m1/s1

Potential Energy
Epot(MMFF94)=116.404 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 520.627 g/mol
• logS: -5.97976
• SlogP: 1.9187
• Reactive groups: 1

Topological Properties

• Globularity: 0.044564
• Sterimol/B1: 2.01668
• Sterimol/B2: 4.60553
• Sterimol/B3: 4.65288
• Sterimol/B4: 10.4975
• Sterimol/L: 27.2049

Surface and Volume Properties

• Accessible surface: 917.509
• Positive charged surface: 634.989
• Negative charged surface: 282.52
• Volume: 511
• Hydrophobic surface: 641.473
• Hydrophilic surface: 276.036

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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