ANALYTICONDISCOVERY-ZINC04236945

MMsINC code: MMs00032782

• Type: Neutral
• Formula: C₃₁H₄₆N₂O₆
• SMILES: O1C2CCC3(C(CCC(O)C3CC(=O)NCc3ccccc3OC)C2(COC1CNC(=O)C1CCCC1)C)C
• InChI: InChI=1/C31H46N2O6/c1-30-15-14-26-31(2,19-38-28(39-26)18-33-29(36)20-8-4-5-9-20)25(30)13-12-23(34)22(30)16-27(35)32-17-21-10-6-7-11-24(21)37-3/h6-7,10-11,20,22-23,25-26,28,34H,4-5,8-9,12-19H2,1-3H3,(H,32,35)(H,33,36)/t22-,23-,25+,26-,28-,30+,31+/m1/s1

Potential Energy
Epot(MMFF94)=144.46 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 542.717 g/mol
• logS: -5.21456
• SlogP: 4.2093
• Reactive groups: 0

Topological Properties

• Globularity: 0.0364575
• Sterimol/B1: 2.22532
• Sterimol/B2: 5.21908
• Sterimol/B3: 5.50598
• Sterimol/B4: 5.81102
• Sterimol/L: 25.5578

Surface and Volume Properties

• Accessible surface: 865.995
• Positive charged surface: 654.827
• Negative charged surface: 211.168
• Volume: 536.625
• Hydrophobic surface: 715.572
• Hydrophilic surface: 150.423

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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