PUBCHEM-ZINC06175815

MMsINC code: MMs03581917

• Type: Neutral
• Formula: C₂₂H₁₈FNO₂
• SMILES: Fc1cc(ccc1)\C=C/1\CC(Cc2c\1nc1c(cccc1)c2C(O)=O)C
• InChI: InChI=1/C22H18FNO2/c1-13-9-15(11-14-5-4-6-16(23)12-14)21-18(10-13)20(22(25)26)17-7-2-3-8-19(17)24-21/h2-8,11-13H,9-10H2,1H3,(H,25,26)/b15-11+/t13-/m0/s1

Potential Energy
Epot(MMFF94)=92.9199 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 347.389 g/mol
• logS: -5.74382
• SlogP: 5.19497
• Reactive groups: 0

Topological Properties

• Globularity: 0.0458418
• Sterimol/B1: 2.19227
• Sterimol/B2: 2.60646
• Sterimol/B3: 3.86493
• Sterimol/B4: 9.13577
• Sterimol/L: 16.1974

Surface and Volume Properties

• Accessible surface: 579.855
• Positive charged surface: 318.267
• Negative charged surface: 256.741
• Volume: 328
• Hydrophobic surface: 460.594
• Hydrophilic surface: 119.261

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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: 1
• Oprea's lead like rule: 1