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MMsINC code: MMs01650616

Type: Ionized
Formula: C₂₁H₁₄F₂NO₂-

SMILES:

Fc1cccc(F)c1\C=C/1\CCCc2c\1nc1c(cccc1)c2C(=O)[O-]

InChI:

InChI=1/C21H15F2NO2/c22-16-8-4-9-17(23)15(16)11-12-5-3-7-14-19(21(25)26)13-6-1-2-10-18(13)24-20(12)14/h1-2,4,6,8-11H,3,5,7H2,(H,25,26)/p-1/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7436 kcal/mol

Physical Properties
Molecular Weight: 350.344 g/mol	logS: -5.78403	SlogP: 3.75337	Reactive groups: 0

Topological Properties
Globularity: 0.058586	Sterimol/B1: 3.53997	Sterimol/B2: 3.58738	Sterimol/B3: 3.78486
Sterimol/B4: 7.138	Sterimol/L: 16.2216

Surface and Volume Properties
Accessible surface: 562.99	Positive charged surface: 277.297	Negative charged surface: 280.157	Volume: 312.625
Hydrophobic surface: 472.095	Hydrophilic surface: 90.895

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:

MMs01650615
ENAMINE-ZINC06047770