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MMsINC code: MMs01526961

Type: Neutral
Formula: C₂₁H₁₆FNO₂

SMILES:

Fc1ccc(cc1)\C=C/1\CCCc2c\1nc1c(cccc1)c2C(O)=O

InChI:

InChI=1/C21H16FNO2/c22-15-10-8-13(9-11-15)12-14-4-3-6-17-19(21(24)25)16-5-1-2-7-18(16)23-20(14)17/h1-2,5,7-12H,3-4,6H2,(H,24,25)/b14-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7422 kcal/mol

Physical Properties
Molecular Weight: 333.362 g/mol	logS: -5.2286	SlogP: 4.94897	Reactive groups: 0

Topological Properties
Globularity: 0.0410239	Sterimol/B1: 3.04752	Sterimol/B2: 3.43706	Sterimol/B3: 3.55368
Sterimol/B4: 6.88668	Sterimol/L: 16.4111

Surface and Volume Properties
Accessible surface: 554.659	Positive charged surface: 301.243	Negative charged surface: 248.009	Volume: 309.75
Hydrophobic surface: 455.523	Hydrophilic surface: 99.136

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01526962
ENAMINE-ZINC03885057