ANALYTICONDISCOVERY-ZINC04236549

MMsINC code: MMs00032430

• Type: Neutral
• Formula: C₂₆H₄₀N₂O₆
• SMILES: O(C(=O)NCC)C1CCC2(C(CCC(O)C2CC(=O)NCc2ccccc2OC)C1(CO)C)C
• InChI: InChI=1/C26H40N2O6/c1-5-27-24(32)34-22-12-13-25(2)18(19(30)10-11-21(25)26(22,3)16-29)14-23(31)28-15-17-8-6-7-9-20(17)33-4/h6-9,18-19,21-22,29-30H,5,10-16H2,1-4H3,(H,27,32)(H,28,31)/t18-,19-,21+,22-,25+,26+/m1/s1

Potential Energy
Epot(MMFF94)=185.699 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: 0.0558509
• Sterimol/B1: 2.34922
• Sterimol/B2: 3.6131
• Sterimol/B3: 4.2705
• Sterimol/B4: 9.4733
• Sterimol/L: 21.5162

Surface and Volume Properties

• Accessible surface: 788.591
• Positive charged surface: 591.522
• Negative charged surface: 197.068
• Volume: 460.625
• Hydrophobic surface: 580.675
• Hydrophilic surface: 207.916

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