NCID-ZINC05846811

MMsINC code: MMs02506891

• Type: Neutral
• Formula: C₂₆H₄₁N₃O₆
• SMILES: O(C(C)(C)C)C(=O)NC(C(C)C)C(=O)N(C(Cc1ccccc1)C(=O)N(C(C(C)C)C(O)=O)C)C
• InChI: InChI=1/C26H41N3O6/c1-16(2)20(27-25(34)35-26(5,6)7)23(31)28(8)19(15-18-13-11-10-12-14-18)22(30)29(9)21(17(3)4)24(32)33/h10-14,16-17,19-21H,15H2,1-9H3,(H,27,34)(H,32,33)/t19-,20+,21+/m1/s1

Potential Energy
Epot(MMFF94)=158.544 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 491.629 g/mol
• logS: -4.24143
• SlogP: 3.17297
• Reactive groups: 0

Topological Properties

• Globularity: 0.129472
• Sterimol/B1: 3.40646
• Sterimol/B2: 3.95545
• Sterimol/B3: 5.80621
• Sterimol/B4: 8.24434
• Sterimol/L: 18.1056

Surface and Volume Properties

• Accessible surface: 751.553
• Positive charged surface: 507.978
• Negative charged surface: 243.574
• Volume: 491.75
• Hydrophobic surface: 512.935
• Hydrophilic surface: 238.618

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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