MMsINC Database Search


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MMsINC code: MMs00538016

Type: Neutral
Formula: C₁₈H₁₄ClF₃N₂O₂

SMILES:

Clc1ccccc1N1CC(CC1=O)C(=O)Nc1ccccc1C(F)(F)F

InChI:

InChI=1/C18H14ClF3N2O2/c19-13-6-2-4-8-15(13)24-10-11(9-16(24)25)17(26)23-14-7-3-1-5-12(14)18(20,21)22/h1-8,11H,9-10H2,(H,23,26)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1672 kcal/mol

Physical Properties
Molecular Weight: 382.769 g/mol	logS: -5.05549	SlogP: 4.6619	Reactive groups: 0

Topological Properties
Globularity: 0.0412184	Sterimol/B1: 2.97736	Sterimol/B2: 3.20769	Sterimol/B3: 4.26229
Sterimol/B4: 6.15821	Sterimol/L: 17.3176

Surface and Volume Properties
Accessible surface: 580.419	Positive charged surface: 251.011	Negative charged surface: 329.407	Volume: 315.625
Hydrophobic surface: 428.959	Hydrophilic surface: 151.46

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.