MMsINC Database Search


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MMsINC code: MMs00748524

Type: Neutral
Formula: C₁₉H₁₉ClF₃NO₂

SMILES:

Clc1cc(C(F)(F)F)c(NC(=O)COc2ccc(cc2)C(C)(C)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.489 kcal/mol

Physical Properties
Molecular Weight: 385.813 g/mol	logS: -7.24211	SlogP: 5.9853	Reactive groups: 0

Topological Properties
Globularity: 0.0267581	Sterimol/B1: 2.18575	Sterimol/B2: 4.32999	Sterimol/B3: 4.49173
Sterimol/B4: 4.86111	Sterimol/L: 19.7067

Surface and Volume Properties
Accessible surface: 623.922	Positive charged surface: 289.567	Negative charged surface: 334.355	Volume: 334.75
Hydrophobic surface: 439.253	Hydrophilic surface: 184.669

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.