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MMsINC code: MMs01722953

Type: Ionized
Formula: C₂₁H₁₃F₃NO₂-

SMILES:

FC(F)(F)c1ccccc1\C=C\1/CCc2c/1nc1c(cccc1)c2C(=O)[O-]

InChI:

InChI=1/C21H14F3NO2/c22-21(23,24)16-7-3-1-5-12(16)11-13-9-10-15-18(20(26)27)14-6-2-4-8-17(14)25-19(13)15/h1-8,11H,9-10H2,(H,26,27)/p-1/b13-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4585 kcal/mol

Physical Properties
Molecular Weight: 368.334 g/mol	logS: -5.7354	SlogP: 4.41537	Reactive groups: 0

Topological Properties
Globularity: 0.101283	Sterimol/B1: 2.44652	Sterimol/B2: 4.2256	Sterimol/B3: 5.78162
Sterimol/B4: 6.35057	Sterimol/L: 16.4421

Surface and Volume Properties
Accessible surface: 562.585	Positive charged surface: 253.648	Negative charged surface: 304.295	Volume: 317.5
Hydrophobic surface: 388.348	Hydrophilic surface: 174.237

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

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Parent related molecule:

MMs01722952
ENAMINE-ZINC07141288