MMsINC Database Search


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MMsINC code: MMs01322080

Type: Neutral
Formula: C₂₁H₁₉ClF₃NO₂

SMILES:

Clc1ccccc1C1(N(C(=O)c2cc(ccc2)C(F)(F)F)C)CCCCC1=O

InChI:

InChI=1/C21H19ClF3NO2/c1-26(19(28)14-7-6-8-15(13-14)21(23,24)25)20(12-5-4-11-18(20)27)16-9-2-3-10-17(16)22/h2-3,6-10,13H,4-5,11-12H2,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.476 kcal/mol

Physical Properties
Molecular Weight: 409.835 g/mol	logS: -5.95118	SlogP: 6.0924	Reactive groups: 0

Topological Properties
Globularity: 0.128176	Sterimol/B1: 2.42287	Sterimol/B2: 5.00898	Sterimol/B3: 5.29332
Sterimol/B4: 6.55824	Sterimol/L: 14.7461

Surface and Volume Properties
Accessible surface: 573.635	Positive charged surface: 255.824	Negative charged surface: 317.81	Volume: 346.625
Hydrophobic surface: 436.294	Hydrophilic surface: 137.341

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.