IBS-ZINC06764275

MMsINC code: MMs01971612

• Type: Neutral
• Formula: C₁₉H₂₀FNO₃
• SMILES: Fc1cc(ccc1-c1ccccc1)C(C(=O)NCCCC(O)=O)C
• InChI: InChI=1/C19H20FNO3/c1-13(19(24)21-11-5-8-18(22)23)15-9-10-16(17(20)12-15)14-6-3-2-4-7-14/h2-4,6-7,9-10,12-13H,5,8,11H2,1H3,(H,21,24)(H,22,23)/t13-/m0/s1

Potential Energy
Epot(MMFF94)=55.9383 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 329.371 g/mol
• logS: -4.59514
• SlogP: 3.5772
• Reactive groups: 0

Topological Properties

• Globularity: 0.04783
• Sterimol/B1: 2.29563
• Sterimol/B2: 3.36769
• Sterimol/B3: 4.28277
• Sterimol/B4: 6.52701
• Sterimol/L: 20.7958

Surface and Volume Properties

• Accessible surface: 608.582
• Positive charged surface: 363.052
• Negative charged surface: 240.716
• Volume: 317.875
• Hydrophobic surface: 456.848
• Hydrophilic surface: 151.734

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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