ANALYTICONDISCOVERY-ZINC05398429

MMsINC code: MMs00036174

• Type: Neutral
• Formula: C₂₃H₃₀FN₃O₅
• SMILES: Fc1cc(ccc1)C(=O)N1CC(N(CC1)C(=O)C1CCCCC1)C(=O)NC(C(OC)=O)C
• InChI: InChI=1/C23H30FN3O5/c1-15(23(31)32-2)25-20(28)19-14-26(21(29)17-9-6-10-18(24)13-17)11-12-27(19)22(30)16-7-4-3-5-8-16/h6,9-10,13,15-16,19H,3-5,7-8,11-12,14H2,1-2H3,(H,25,28)/t15-,19+/m1/s1

Potential Energy
Epot(MMFF94)=162.621 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 447.507 g/mol
• logS: -4.69789
• SlogP: 1.7367
• Reactive groups: 0

Topological Properties

• Globularity: 0.107756
• Sterimol/B1: 2.51777
• Sterimol/B2: 4.85119
• Sterimol/B3: 5.15602
• Sterimol/B4: 9.94353
• Sterimol/L: 17.1322

Surface and Volume Properties

• Accessible surface: 722.464
• Positive charged surface: 501.402
• Negative charged surface: 221.062
• Volume: 414.375
• Hydrophobic surface: 603.71
• Hydrophilic surface: 118.754

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• 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: 0
• Oprea's lead like rule: 1