ANALYTICONDISCOVERY-ZINC03840173

MMsINC code: MMs00027055

• Type: Neutral
• Formula: C₂₀H₂₇ClFN₃O₆
• SMILES: Clc1cc(ccc1F)C(=O)NC1CC(O)(CC(O)C1O)C(=O)NC(CC(C)C)C(=O)N
• InChI: InChI=1/C20H27ClFN3O6/c1-9(2)5-13(17(23)28)25-19(30)20(31)7-14(16(27)15(26)8-20)24-18(29)10-3-4-12(22)11(21)6-10/h3-4,6,9,13-16,26-27,31H,5,7-8H2,1-2H3,(H2,23,28)(H,24,29)(H,25,30)/t13-,14+,15-,16-,20+/m1/s1

Potential Energy
Epot(MMFF94)=107.037 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 459.902 g/mol
• logS: -4.51559
• SlogP: -0.1596
• Reactive groups: 0

Topological Properties

• Globularity: 0.0933873
• Sterimol/B1: 2.32246
• Sterimol/B2: 4.11268
• Sterimol/B3: 5.25335
• Sterimol/B4: 8.96597
• Sterimol/L: 18.522

Surface and Volume Properties

• Accessible surface: 712.731
• Positive charged surface: 416.677
• Negative charged surface: 296.054
• Volume: 402.625
• Hydrophobic surface: 426.005
• Hydrophilic surface: 286.726

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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