MMsINC Database Search


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MMsINC code: MMs03752312

Type: Neutral
Formula: C₁₅H₉ClF₆N₂O₂

SMILES:

ClC1=CC(=CN(CC(=O)Nc2cc(ccc2)C(F)(F)F)C1=O)C(F)(F)F

InChI:

InChI=1/C15H9ClF6N2O2/c16-11-5-9(15(20,21)22)6-24(13(11)26)7-12(25)23-10-3-1-2-8(4-10)14(17,18)19/h1-6H,7H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.333 kcal/mol

Physical Properties
Molecular Weight: 398.69 g/mol	logS: -5.56074	SlogP: 4.8953	Reactive groups: 0

Topological Properties
Globularity: 0.117851	Sterimol/B1: 3.04155	Sterimol/B2: 3.69204	Sterimol/B3: 4.83322
Sterimol/B4: 6.32325	Sterimol/L: 14.6828

Surface and Volume Properties
Accessible surface: 560.761	Positive charged surface: 172.349	Negative charged surface: 388.411	Volume: 288
Hydrophobic surface: 280.516	Hydrophilic surface: 280.245

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.