NCID-ZINC05760828

MMsINC code: MMs02496287

• Type: Neutral
• Formula: C₃₂H₄₂N₄O₆
• SMILES: O(Cc1ccccc1)C(=O)N1CCCC1C(=O)NCCCCCCNC(=O)C1N(CCC1)C(OCc1ccccc1)=O
• InChI: InChI=1/C32H42N4O6/c37-29(27-17-11-21-35(27)31(39)41-23-25-13-5-3-6-14-25)33-19-9-1-2-10-20-34-30(38)28-18-12-22-36(28)32(40)42-24-26-15-7-4-8-16-26/h3-8,13-16,27-28H,1-2,9-12,17-24H2,(H,33,37)(H,34,38)/t27-,28+

Potential Energy
Epot(MMFF94)=73.7106 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 578.71 g/mol
• logS: -5.67012
• SlogP: 4.9144
• Reactive groups: 0

Topological Properties

• Globularity: 0.0134288
• Sterimol/B1: 3.23025
• Sterimol/B2: 4.05155
• Sterimol/B3: 4.15815
• Sterimol/B4: 8.16967
• Sterimol/L: 32.872

Surface and Volume Properties

• Accessible surface: 1060.13
• Positive charged surface: 747.507
• Negative charged surface: 312.622
• Volume: 573.625
• Hydrophobic surface: 925.738
• Hydrophilic surface: 134.392

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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