ANALYTICONDISCOVERY-ZINC04236745

MMsINC code: MMs00032610

• Type: Neutral
• Formula: C₃₀H₃₉FN₂O₆
• SMILES: Fc1cc(NC(OC2CCC3(C(CCC(O)C3CC(=O)NCc3ccccc3OC)C2(CO)C)C)=O)ccc1
• InChI: InChI=1/C30H39FN2O6/c1-29-14-13-26(39-28(37)33-21-9-6-8-20(31)15-21)30(2,18-34)25(29)12-11-23(35)22(29)16-27(36)32-17-19-7-4-5-10-24(19)38-3/h4-10,15,22-23,25-26,34-35H,11-14,16-18H2,1-3H3,(H,32,36)(H,33,37)/t22-,23-,25-,26-,29+,30+/m1/s1

Potential Energy
Epot(MMFF94)=216.309 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 542.648 g/mol
• logS: -5.55353
• SlogP: 4.9101
• Reactive groups: 0

Topological Properties

• Globularity: 0.0525168
• Sterimol/B1: 3.0721
• Sterimol/B2: 3.67023
• Sterimol/B3: 5.7071
• Sterimol/B4: 6.77052
• Sterimol/L: 24.0516

Surface and Volume Properties

• Accessible surface: 844.315
• Positive charged surface: 578.741
• Negative charged surface: 265.573
• Volume: 509.75
• Hydrophobic surface: 658.601
• Hydrophilic surface: 185.714

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0