ANALYTICONDISCOVERY-ZINC04236858

MMsINC code: MMs00032697

• Type: Neutral
• Formula: C₂₆H₃₇NO₇
• SMILES: O1C2CCC3(C(CCC(O)C3CC(=O)NCc3cc4OCOc4cc3)C2(COC1COC)C)C
• InChI: InChI=1/C26H37NO7/c1-25-9-8-22-26(2,14-31-24(34-22)13-30-3)21(25)7-5-18(28)17(25)11-23(29)27-12-16-4-6-19-20(10-16)33-15-32-19/h4,6,10,17-18,21-22,24,28H,5,7-9,11-15H2,1-3H3,(H,27,29)/t17-,18-,21+,22-,24-,25+,26+/m1/s1

Potential Energy
Epot(MMFF94)=147.559 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 475.582 g/mol
• logS: -3.75005
• SlogP: 3.2694
• Reactive groups: 0

Topological Properties

• Globularity: 0.0494136
• Sterimol/B1: 2.44901
• Sterimol/B2: 4.47748
• Sterimol/B3: 5.34568
• Sterimol/B4: 5.69343
• Sterimol/L: 23.4436

Surface and Volume Properties

• Accessible surface: 754.585
• Positive charged surface: 582.682
• Negative charged surface: 171.903
• Volume: 451.5
• Hydrophobic surface: 571.288
• Hydrophilic surface: 183.297

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 7
• 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: 0