ANALYTICONDISCOVERY-ZINC04236603

MMsINC code: MMs00032480

• Type: Neutral
• Formula: C₂₆H₄₄N₂O₆
• SMILES: O(C(=O)NC1CCCCC1)C1CCC2(C(CCC(O)C2CC(=O)N2CC(O)CC2)C1(CO)C)C
• InChI: InChI=1/C26H44N2O6/c1-25-12-10-22(34-24(33)27-17-6-4-3-5-7-17)26(2,16-29)21(25)9-8-20(31)19(25)14-23(32)28-13-11-18(30)15-28/h17-22,29-31H,3-16H2,1-2H3,(H,27,33)/t18-,19-,20-,21-,22-,25+,26+/m1/s1

Potential Energy
Epot(MMFF94)=180.098 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 480.646 g/mol
• logS: -3.12963
• SlogP: 2.583
• Reactive groups: 0

Topological Properties

• Globularity: 0.0557332
• Sterimol/B1: 2.10238
• Sterimol/B2: 4.32706
• Sterimol/B3: 5.34319
• Sterimol/B4: 6.1229
• Sterimol/L: 23.1482

Surface and Volume Properties

• Accessible surface: 764.522
• Positive charged surface: 606.056
• Negative charged surface: 158.466
• Volume: 467.25
• Hydrophobic surface: 545.708
• Hydrophilic surface: 218.814

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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