ANALYTICONDISCOVERY-ZINC05415560

MMsINC code: MMs00037305

• Type: Neutral
• Formula: C₂₂H₂₇FN₄O₆
• SMILES: Fc1cc(ccc1)C(=O)N1CCN(CC1C(=O)NC1CCCNC1=O)C(=O)CCCC(O)=O
• InChI: InChI=1/C22H27FN4O6/c23-15-5-1-4-14(12-15)22(33)27-11-10-26(18(28)7-2-8-19(29)30)13-17(27)21(32)25-16-6-3-9-24-20(16)31/h1,4-5,12,16-17H,2-3,6-11,13H2,(H,24,31)(H,25,32)(H,29,30)/t16-,17-/m0/s1

Potential Energy
Epot(MMFF94)=163.67 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 462.478 g/mol
• logS: -2.79439
• SlogP: 0.1284
• Reactive groups: 0

Topological Properties

• Globularity: 0.0770698
• Sterimol/B1: 2.68933
• Sterimol/B2: 3.53582
• Sterimol/B3: 4.63059
• Sterimol/B4: 12.1524
• Sterimol/L: 18.7483

Surface and Volume Properties

• Accessible surface: 736.251
• Positive charged surface: 495.87
• Negative charged surface: 240.381
• Volume: 408.875
• Hydrophobic surface: 509.536
• Hydrophilic surface: 226.715

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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: 0