ANALYTICONDISCOVERY-ZINC04236552

MMsINC code: MMs00032433

• Type: Neutral
• Formula: C₂₆H₄₀N₂O₆
• SMILES: O(C(=O)NCC)C1CCC2(C(CCC(O)C2CC(=O)NCc2ccc(OC)cc2)C1(CO)C)C
• InChI: InChI=1/C26H40N2O6/c1-5-27-24(32)34-22-12-13-25(2)19(20(30)10-11-21(25)26(22,3)16-29)14-23(31)28-15-17-6-8-18(33-4)9-7-17/h6-9,19-22,29-30H,5,10-16H2,1-4H3,(H,27,32)(H,28,31)/t19-,20-,21-,22-,25+,26+/m1/s1

Potential Energy
Epot(MMFF94)=180.579 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 476.614 g/mol
• logS: -3.7619
• SlogP: 3.2684
• Reactive groups: 0

Topological Properties

• Globularity: 0.066158
• Sterimol/B1: 3.32148
• Sterimol/B2: 4.07158
• Sterimol/B3: 4.59742
• Sterimol/B4: 5.8607
• Sterimol/L: 24.3517

Surface and Volume Properties

• Accessible surface: 788.426
• Positive charged surface: 588.269
• Negative charged surface: 200.157
• Volume: 461.125
• Hydrophobic surface: 565.176
• Hydrophilic surface: 223.25

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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