MMsINC Database Search


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MMsINC code: MMs01912549

Type: Neutral
Formula: C₁₉H₁₈ClF₃N₂O₃

SMILES:

Clc1ccccc1OCC(=O)Nc1cc(ccc1N1CCOCC1)C(F)(F)F

InChI:

InChI=1/C19H18ClF3N2O3/c20-14-3-1-2-4-17(14)28-12-18(26)24-15-11-13(19(21,22)23)5-6-16(15)25-7-9-27-10-8-25/h1-6,11H,7-10,12H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=177.646 kcal/mol

Physical Properties
Molecular Weight: 414.811 g/mol	logS: -5.44142	SlogP: 4.5244	Reactive groups: 0

Topological Properties
Globularity: 0.0539472	Sterimol/B1: 2.97429	Sterimol/B2: 3.82907	Sterimol/B3: 4.34581
Sterimol/B4: 8.12637	Sterimol/L: 15.8144

Surface and Volume Properties
Accessible surface: 649.562	Positive charged surface: 346.759	Negative charged surface: 302.802	Volume: 346.125
Hydrophobic surface: 484.925	Hydrophilic surface: 164.637

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.