ANALYTICONDISCOVERY-ZINC04277780

MMsINC code: MMs00035308

• Type: Neutral
• Formula: C₃₀H₃₆FN₃O₆
• SMILES: Fc1cc(ccc1)C(=O)N1CC(N(CC1)C(=O)C1CCCCC1)C(=O)NC(Cc1ccc(OC)cc1)C(OC)=O
• InChI: InChI=1/C30H36FN3O6/c1-39-24-13-11-20(12-14-24)17-25(30(38)40-2)32-27(35)26-19-33(28(36)22-9-6-10-23(31)18-22)15-16-34(26)29(37)21-7-4-3-5-8-21/h6,9-14,18,21,25-26H,3-5,7-8,15-17,19H2,1-2H3,(H,32,35)/t25-,26-/m0/s1

Potential Energy
Epot(MMFF94)=198.84 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 553.631 g/mol
• logS: -6.25043
• SlogP: 2.96807
• Reactive groups: 0

Topological Properties

• Globularity: 0.120942
• Sterimol/B1: 3.51881
• Sterimol/B2: 5.25528
• Sterimol/B3: 6.39742
• Sterimol/B4: 7.72688
• Sterimol/L: 18.0535

Surface and Volume Properties

• Accessible surface: 794.213
• Positive charged surface: 557.755
• Negative charged surface: 236.458
• Volume: 518.75
• Hydrophobic surface: 707.259
• Hydrophilic surface: 86.954

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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