ANALYTICONDISCOVERY-ZINC04236884

MMsINC code: MMs00032723

• Type: Neutral
• Formula: C₃₁H₄₁NO₆
• SMILES: O1C2CCC3(C(CCC(O)C3CC(=O)NCc3ccc(OC)cc3)C2(COC1COc1ccccc1)C)C
• InChI: InChI=1/C31H41NO6/c1-30-16-15-27-31(2,20-37-29(38-27)19-36-23-7-5-4-6-8-23)26(30)14-13-25(33)24(30)17-28(34)32-18-21-9-11-22(35-3)12-10-21/h4-12,24-27,29,33H,13-20H2,1-3H3,(H,32,34)/t24-,25-,26+,27-,29-,30+,31+/m1/s1

Potential Energy
Epot(MMFF94)=164.934 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 523.67 g/mol
• logS: -5.54741
• SlogP: 4.9819
• Reactive groups: 0

Topological Properties

• Globularity: 0.0360503
• Sterimol/B1: 2.15472
• Sterimol/B2: 5.00418
• Sterimol/B3: 5.56278
• Sterimol/B4: 5.74723
• Sterimol/L: 26.7008

Surface and Volume Properties

• Accessible surface: 842.302
• Positive charged surface: 594.246
• Negative charged surface: 248.057
• Volume: 513
• Hydrophobic surface: 707.497
• Hydrophilic surface: 134.805

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• 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: 1
• Oprea's lead like rule: 0