MMsINC Database Search


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MMsINC code: MMs00050230

Type: Neutral
Formula: C₁₇H₁₇ClF₃NO

SMILES:

Clc1c(cc(Oc2ccc(cc2N(C)C)C(F)(F)F)cc1C)C

InChI:

InChI=1/C17H17ClF3NO/c1-10-7-13(8-11(2)16(10)18)23-15-6-5-12(17(19,20)21)9-14(15)22(3)4/h5-9H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.27 kcal/mol

Physical Properties
Molecular Weight: 343.776 g/mol	logS: -5.20678	SlogP: 6.14544	Reactive groups: 0

Topological Properties
Globularity: 0.172943	Sterimol/B1: 2.42587	Sterimol/B2: 3.39582	Sterimol/B3: 6.05285
Sterimol/B4: 6.79659	Sterimol/L: 13.9369

Surface and Volume Properties
Accessible surface: 567.789	Positive charged surface: 310.789	Negative charged surface: 257	Volume: 300.375
Hydrophobic surface: 461.824	Hydrophilic surface: 105.965

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.