ANALYTICONDISCOVERY-ZINC04221932

MMsINC code: MMs00030327

• Type: Neutral
• Formula: C₂₆H₃₂FN₅O₆
• SMILES: Fc1cc(NC(=O)NC2CC(N(CC2)C(=O)C(O)C)C(=O)NC(Cc2ccc(OC)cc2)C(=O)N)ccc1
• InChI: InChI=1/C26H32FN5O6/c1-15(33)25(36)32-11-10-19(30-26(37)29-18-5-3-4-17(27)13-18)14-22(32)24(35)31-21(23(28)34)12-16-6-8-20(38-2)9-7-16/h3-9,13,15,19,21-22,33H,10-12,14H2,1-2H3,(H2,28,34)(H,31,35)(H2,29,30,37)/t15-,19-,21-,22-/m0/s1

Potential Energy
Epot(MMFF94)=169.197 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 529.569 g/mol
• logS: -4.79768
• SlogP: 0.90897
• Reactive groups: 0

Topological Properties

• Globularity: 0.216256
• Sterimol/B1: 2.33927
• Sterimol/B2: 2.57457
• Sterimol/B3: 8.44296
• Sterimol/B4: 10.1821
• Sterimol/L: 19.7689

Surface and Volume Properties

• Accessible surface: 812.577
• Positive charged surface: 532.643
• Negative charged surface: 279.933
• Volume: 482.375
• Hydrophobic surface: 578.104
• Hydrophilic surface: 234.473

Pharmacophoric Properties

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

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0