MMsINC Database Search


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MMsINC code: MMs00664436

Type: Neutral
Formula: C₁₆H₁₂Cl₂F₃NO₂

SMILES:

Clc1cc(cc(Cl)c1OCC)C(=O)Nc1ccc(cc1)C(F)(F)F

InChI:

InChI=1/C16H12Cl2F3NO2/c1-2-24-14-12(17)7-9(8-13(14)18)15(23)22-11-5-3-10(4-6-11)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)=90.6262 kcal/mol

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

Topological Properties
Globularity: 0.0188814	Sterimol/B1: 2.60343	Sterimol/B2: 3.56419	Sterimol/B3: 4.01984
Sterimol/B4: 5.24447	Sterimol/L: 18.3463

Surface and Volume Properties
Accessible surface: 576.325	Positive charged surface: 224.914	Negative charged surface: 351.411	Volume: 299.125
Hydrophobic surface: 406.731	Hydrophilic surface: 169.594

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.