MMsINC Database Search


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MMsINC code: MMs00749000

Type: Neutral
Formula: C₁₉H₁₃ClF₃NO₂

SMILES:

Clc1cc(C(F)(F)F)c(NC(=O)c2cc3c(cc2OC)cccc3)cc1

InChI:

InChI=1/C19H13ClF3NO2/c1-26-17-9-12-5-3-2-4-11(12)8-14(17)18(25)24-16-7-6-13(20)10-15(16)19(21,22)23/h2-10H,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.156 kcal/mol

Physical Properties
Molecular Weight: 379.765 g/mol	logS: -7.07397	SlogP: 6.0844	Reactive groups: 0

Topological Properties
Globularity: 0.0250215	Sterimol/B1: 2.44614	Sterimol/B2: 2.82898	Sterimol/B3: 3.28334
Sterimol/B4: 8.92144	Sterimol/L: 17.2864

Surface and Volume Properties
Accessible surface: 581.383	Positive charged surface: 258.749	Negative charged surface: 310.131	Volume: 314
Hydrophobic surface: 465.726	Hydrophilic surface: 115.657

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

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Ions/Tautomers related molecules: no related molecules available.