ANALYTICONDISCOVERY-ZINC03838717

MMsINC code: MMs00026129

• Type: Neutral
• Formula: C₂₄H₃₂FN₃O₅
• SMILES: Fc1cc(ccc1)C(=O)N1CC(N(CC1)C(=O)C)C(=O)NC(CC1CCCCC1)C(OC)=O
• InChI: InChI=1/C24H32FN3O5/c1-16(29)28-12-11-27(23(31)18-9-6-10-19(25)14-18)15-21(28)22(30)26-20(24(32)33-2)13-17-7-4-3-5-8-17/h6,9-10,14,17,20-21H,3-5,7-8,11-13,15H2,1-2H3,(H,26,30)/t20-,21+/m0/s1

Potential Energy
Epot(MMFF94)=165.928 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 461.534 g/mol
• logS: -5.52656
• SlogP: 2.1268
• Reactive groups: 0

Topological Properties

• Globularity: 0.0659233
• Sterimol/B1: 2.34931
• Sterimol/B2: 3.90912
• Sterimol/B3: 3.93755
• Sterimol/B4: 10.6833
• Sterimol/L: 17.3803

Surface and Volume Properties

• Accessible surface: 740.605
• Positive charged surface: 519.239
• Negative charged surface: 221.366
• Volume: 434.25
• Hydrophobic surface: 648.022
• Hydrophilic surface: 92.583

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