MMsINC Database Search


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MMsINC code: MMs01296847

Type: Neutral
Formula: C₁₃H₁₂ClF₆NO₂

SMILES:

ClCCCC(=O)Nc1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F

InChI:

InChI=1/C13H12ClF6NO2/c14-7-1-2-10(22)21-9-5-3-8(4-6-9)11(23,12(15,16)17)13(18,19)20/h3-6,23H,1-2,7H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1897 kcal/mol

Physical Properties
Molecular Weight: 363.685 g/mol	logS: -4.37294	SlogP: 5.1076	Reactive groups: 1

Topological Properties
Globularity: 0.0544758	Sterimol/B1: 3.16619	Sterimol/B2: 3.17107	Sterimol/B3: 4.22295
Sterimol/B4: 5.01876	Sterimol/L: 16.6815

Surface and Volume Properties
Accessible surface: 528.954	Positive charged surface: 214.331	Negative charged surface: 314.623	Volume: 266.25
Hydrophobic surface: 217.077	Hydrophilic surface: 311.877

Pharmacophoric Properties
Hydrogen bond donors: 2	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.