NCID-ZINC05052756

MMsINC code: MMs02434112

• 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)=111.526 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: 0.0776989
• Sterimol/B1: 1.969
• Sterimol/B2: 3.72912
• Sterimol/B3: 6.57732
• Sterimol/B4: 8.87777
• Sterimol/L: 26.6186

Surface and Volume Properties

• Accessible surface: 900.899
• Positive charged surface: 617.024
• Negative charged surface: 283.875
• Volume: 509.75
• Hydrophobic surface: 622.564
• Hydrophilic surface: 278.335

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