MMsINC Database Search


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MMsINC code: MMs00640195

Type: Neutral
Formula: C₁₉H₁₉ClF₃NO₂

SMILES:

Clc1ccc(cc1NC(=O)COc1cc(ccc1C(C)C)C)C(F)(F)F

InChI:

InChI=1/C19H19ClF3NO2/c1-11(2)14-6-4-12(3)8-17(14)26-10-18(25)24-16-9-13(19(21,22)23)5-7-15(16)20/h4-9,11H,10H2,1-3H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.663 kcal/mol

Physical Properties
Molecular Weight: 385.813 g/mol	logS: -6.88736	SlogP: 6.11962	Reactive groups: 0

Topological Properties
Globularity: 0.0428908	Sterimol/B1: 2.17176	Sterimol/B2: 2.81169	Sterimol/B3: 4.39699
Sterimol/B4: 8.8258	Sterimol/L: 16.3337

Surface and Volume Properties
Accessible surface: 634.282	Positive charged surface: 307.575	Negative charged surface: 326.707	Volume: 337.75
Hydrophobic surface: 451.355	Hydrophilic surface: 182.927

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.