MMsINC Database Search


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MMsINC code: MMs00054438

Type: Neutral
Formula: C₁₃H₁₂ClF₆NO

SMILES:

ClCC(C(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)(C)C

InChI:

InChI=1/C13H12ClF6NO/c1-11(2,6-14)10(22)21-9-4-7(12(15,16)17)3-8(5-9)13(18,19)20/h3-5H,6H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5945 kcal/mol

Physical Properties
Molecular Weight: 347.686 g/mol	logS: -4.75081	SlogP: 5.5507	Reactive groups: 1

Topological Properties
Globularity: 0.076467	Sterimol/B1: 2.73587	Sterimol/B2: 3.34771	Sterimol/B3: 4.04923
Sterimol/B4: 6.30283	Sterimol/L: 14.242

Surface and Volume Properties
Accessible surface: 503.856	Positive charged surface: 163.692	Negative charged surface: 340.164	Volume: 256.5
Hydrophobic surface: 182.929	Hydrophilic surface: 320.927

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