IFLAB-ZINC05258726

MMsINC code: MMs02087774

• Type: Neutral
• Formula: C₁₆H₂₃F₂N₃O₃
• SMILES: Fc1cc(F)ccc1NC(=O)CC(NCCN(CC)CC)C(O)=O
• InChI: InChI=1/C16H23F2N3O3/c1-3-21(4-2)8-7-19-14(16(23)24)10-15(22)20-13-6-5-11(17)9-12(13)18/h5-6,9,14,19H,3-4,7-8,10H2,1-2H3,(H,20,22)(H,23,24)/t14-/m0/s1

Potential Energy
Epot(MMFF94)=74.5772 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 343.374 g/mol
• logS: -2.37394
• SlogP: 1.678
• Reactive groups: 0

Topological Properties

• Globularity: 0.0575951
• Sterimol/B1: 2.49873
• Sterimol/B2: 4.22867
• Sterimol/B3: 5.36431
• Sterimol/B4: 7.15535
• Sterimol/L: 16.3889

Surface and Volume Properties

• Accessible surface: 615.134
• Positive charged surface: 394.341
• Negative charged surface: 220.793
• Volume: 317.5
• Hydrophobic surface: 445.232
• Hydrophilic surface: 169.902

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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