MMsINC Database Search


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MMsINC code: MMs00675205

Type: Neutral
Formula: C₁₆H₁₂Cl₂F₃NO₂

SMILES:

Clc1cc(ccc1OCC)C(=O)Nc1ccc(Cl)cc1C(F)(F)F

InChI:

InChI=1/C16H12Cl2F3NO2/c1-2-24-14-6-3-9(7-12(14)18)15(23)22-13-5-4-10(17)8-11(13)16(19,20)21/h3-8H,2H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0848 kcal/mol

Physical Properties
Molecular Weight: 378.177 g/mol	logS: -6.25759	SlogP: 5.9747	Reactive groups: 0

Topological Properties
Globularity: 0.0172684	Sterimol/B1: 2.87469	Sterimol/B2: 3.09408	Sterimol/B3: 4.51203
Sterimol/B4: 4.67105	Sterimol/L: 18.6902

Surface and Volume Properties
Accessible surface: 568.883	Positive charged surface: 217.45	Negative charged surface: 351.433	Volume: 298.5
Hydrophobic surface: 429.299	Hydrophilic surface: 139.584

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.