MMsINC Database Search


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MMsINC code: MMs02102425

Type: Neutral
Formula: C₂₀H₁₄ClF₃N₂O₂

SMILES:

Clc1cc(cnc1CC(=O)Nc1ccccc1Oc1ccccc1)C(F)(F)F

InChI:

InChI=1/C20H14ClF3N2O2/c21-15-10-13(20(22,23)24)12-25-17(15)11-19(27)26-16-8-4-5-9-18(16)28-14-6-2-1-3-7-14/h1-10,12H,11H2,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.251 kcal/mol

Physical Properties
Molecular Weight: 406.791 g/mol	logS: -5.88467	SlogP: 6.03877	Reactive groups: 0

Topological Properties
Globularity: 0.0504313	Sterimol/B1: 3.09245	Sterimol/B2: 3.38176	Sterimol/B3: 3.95256
Sterimol/B4: 7.02539	Sterimol/L: 19.0989

Surface and Volume Properties
Accessible surface: 638.188	Positive charged surface: 300.282	Negative charged surface: 337.906	Volume: 339.5
Hydrophobic surface: 489.795	Hydrophilic surface: 148.393

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.