ANALYTICONDISCOVERY-ZINC04236882

MMsINC code: MMs00032721

• Type: Neutral
• Formula: C₃₁H₄₁NO₆
• SMILES: O1C2CCC3(C(CCC(O)C3CC(=O)NCc3ccccc3OC)C2(COC1COc1ccccc1)C)C
• InChI: InChI=1/C31H41NO6/c1-30-16-15-27-31(2,20-37-29(38-27)19-36-22-10-5-4-6-11-22)26(30)14-13-24(33)23(30)17-28(34)32-18-21-9-7-8-12-25(21)35-3/h4-12,23-24,26-27,29,33H,13-20H2,1-3H3,(H,32,34)/t23-,24-,26+,27-,29-,30+,31+/m1/s1

Potential Energy
Epot(MMFF94)=165.05 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: 0.0429772
• Sterimol/B1: 2.28117
• Sterimol/B2: 5.35119
• Sterimol/B3: 5.57686
• Sterimol/B4: 6.10999
• Sterimol/L: 24.9223

Surface and Volume Properties

• Accessible surface: 837.295
• Positive charged surface: 592.488
• Negative charged surface: 244.807
• Volume: 514.875
• Hydrophobic surface: 712.839
• Hydrophilic surface: 124.456

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