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MMsINC code: MMs00780086

Type: Ionized
Formula: C₂₁H₁₃F₃NO₃-

SMILES:

FC(F)(F)c1cc(NC(=O)c2ccccc2-c2ccccc2C(=O)[O-])ccc1

InChI:

InChI=1/C21H14F3NO3/c22-21(23,24)13-6-5-7-14(12-13)25-19(26)17-10-3-1-8-15(17)16-9-2-4-11-18(16)20(27)28/h1-12H,(H,25,26)(H,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4642 kcal/mol

Physical Properties
Molecular Weight: 384.333 g/mol	logS: -7.06765	SlogP: 4.2997	Reactive groups: 0

Topological Properties
Globularity: 0.21432	Sterimol/B1: 3.59097	Sterimol/B2: 3.8072	Sterimol/B3: 5.28246
Sterimol/B4: 8.13931	Sterimol/L: 14.3203

Surface and Volume Properties
Accessible surface: 584.957	Positive charged surface: 234.916	Negative charged surface: 349.766	Volume: 327.875
Hydrophobic surface: 403.921	Hydrophilic surface: 181.036

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00780085
CHEMBRIDGE-ZINC04724577