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MMsINC code: MMs00736142

Type: Neutral
Formula: C₂₃H₁₆FNO₃

SMILES:

Fc1ccccc1COc1cc(ccc1)\C=C(\C#N)/c1ccc(cc1)C(O)=O

InChI:

InChI=1/C23H16FNO3/c24-22-7-2-1-5-19(22)15-28-21-6-3-4-16(13-21)12-20(14-25)17-8-10-18(11-9-17)23(26)27/h1-13H,15H2,(H,26,27)/b20-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.478 kcal/mol

Physical Properties
Molecular Weight: 373.383 g/mol	logS: -6.10178	SlogP: 5.43348	Reactive groups: 0

Topological Properties
Globularity: 0.0637902	Sterimol/B1: 2.64163	Sterimol/B2: 4.84269	Sterimol/B3: 5.57366
Sterimol/B4: 6.71539	Sterimol/L: 17.3979

Surface and Volume Properties
Accessible surface: 634.424	Positive charged surface: 334.484	Negative charged surface: 299.94	Volume: 349.75
Hydrophobic surface: 457.629	Hydrophilic surface: 176.795

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00736143
CHEMBRIDGE-ZINC02887264