ANALYTICONDISCOVERY-ZINC04236735

MMsINC code: MMs00032600

• Type: Neutral
• Formula: C₂₉H₄₀F₃N₃O₆
• SMILES: FC(F)(F)c1cc(NC(OC2CCC3(C(CCC(O)C3CC(=O)N3CC(NC(=O)C)CC3)C2(CO)C)C)=O)ccc1
• InChI: InChI=1/C29H40F3N3O6/c1-17(37)33-20-10-12-35(15-20)25(39)14-21-22(38)7-8-23-27(21,2)11-9-24(28(23,3)16-36)41-26(40)34-19-6-4-5-18(13-19)29(30,31)32/h4-6,13,20-24,36,38H,7-12,14-16H2,1-3H3,(H,33,37)(H,34,40)/t20-,21+,22+,23+,24+,27-,28-/m0/s1

Potential Energy
Epot(MMFF94)=229.928 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 583.648 g/mol
• logS: -4.92137
• SlogP: 4.2469
• Reactive groups: 0

Topological Properties

• Globularity: 0.0444105
• Sterimol/B1: 3.64179
• Sterimol/B2: 4.64452
• Sterimol/B3: 4.97949
• Sterimol/B4: 6.0304
• Sterimol/L: 25.5611

Surface and Volume Properties

• Accessible surface: 856.032
• Positive charged surface: 550.433
• Negative charged surface: 305.599
• Volume: 520.75
• Hydrophobic surface: 540.157
• Hydrophilic surface: 315.875

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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