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MMsINC code: MMs01526962

Type: Ionized
Formula: C₂₁H₁₅FNO₂-

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)/p-1/b14-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2806 kcal/mol

Physical Properties
Molecular Weight: 332.354 g/mol	logS: -5.48905	SlogP: 3.61427	Reactive groups: 0

Topological Properties
Globularity: 0.0607537	Sterimol/B1: 3.55476	Sterimol/B2: 3.60896	Sterimol/B3: 3.67938
Sterimol/B4: 7.04428	Sterimol/L: 16.478

Surface and Volume Properties
Accessible surface: 556.272	Positive charged surface: 290.456	Negative charged surface: 260.824	Volume: 310.625
Hydrophobic surface: 465.716	Hydrophilic surface: 90.556

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01526961
ENAMINE-ZINC03885057