ANALYTICONDISCOVERY-ZINC04236952

MMsINC code: MMs00032787

• Type: Neutral
• Formula: C₂₅H₃₆N₂O₆
• SMILES: O1C2CCC3(C(CCC(O)C3CC(=O)NCc3cc4OCOc4cc3)C2(COC1CN)C)C
• InChI: InChI=1/C25H36N2O6/c1-24-8-7-21-25(2,13-30-23(11-26)33-21)20(24)6-4-17(28)16(24)10-22(29)27-12-15-3-5-18-19(9-15)32-14-31-18/h3,5,9,16-17,20-21,23,28H,4,6-8,10-14,26H2,1-2H3,(H,27,29)/t16-,17-,20+,21-,23-,24+,25+/m1/s1

Potential Energy
Epot(MMFF94)=141.727 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 460.571 g/mol
• logS: -3.29877
• SlogP: 2.5817
• Reactive groups: 0

Topological Properties

• Globularity: 0.0544719
• Sterimol/B1: 2.4695
• Sterimol/B2: 4.65607
• Sterimol/B3: 5.3335
• Sterimol/B4: 5.70243
• Sterimol/L: 22.2178

Surface and Volume Properties

• Accessible surface: 722.781
• Positive charged surface: 544.374
• Negative charged surface: 178.407
• Volume: 436.25
• Hydrophobic surface: 488.186
• Hydrophilic surface: 234.595

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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