MMsINC Database Search


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MMsINC code: MMs01272690

Type: Neutral
Formula: C₁₆H₁₄ClF₃N₂O₂

SMILES:

ClC1=CC(=CN(CC(=O)NC(C)c2ccccc2)C1=O)C(F)(F)F

InChI:

InChI=1/C16H14ClF3N2O2/c1-10(11-5-3-2-4-6-11)21-14(23)9-22-8-12(16(18,19)20)7-13(17)15(22)24/h2-8,10H,9H2,1H3,(H,21,23)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9517 kcal/mol

Physical Properties
Molecular Weight: 358.747 g/mol	logS: -4.77544	SlogP: 3.8992	Reactive groups: 0

Topological Properties
Globularity: 0.0784701	Sterimol/B1: 2.1161	Sterimol/B2: 2.89048	Sterimol/B3: 4.73779
Sterimol/B4: 7.63888	Sterimol/L: 16.3204

Surface and Volume Properties
Accessible surface: 577.048	Positive charged surface: 236.547	Negative charged surface: 340.501	Volume: 295.875
Hydrophobic surface: 385.432	Hydrophilic surface: 191.616

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.