MMsINC Database Search


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MMsINC code: MMs00676085

Type: Neutral
Formula: C₁₇H₁₅ClF₃NO₂

SMILES:

Clc1ccc(cc1NC(=O)COc1cc(ccc1C)C)C(F)(F)F

InChI:

InChI=1/C17H15ClF3NO2/c1-10-3-4-11(2)15(7-10)24-9-16(23)22-14-8-12(17(19,20)21)5-6-13(14)18/h3-8H,9H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6805 kcal/mol

Physical Properties
Molecular Weight: 357.759 g/mol	logS: -5.85692	SlogP: 5.30464	Reactive groups: 0

Topological Properties
Globularity: 0.0216751	Sterimol/B1: 2.61986	Sterimol/B2: 3.36942	Sterimol/B3: 3.59789
Sterimol/B4: 7.41635	Sterimol/L: 16.4052

Surface and Volume Properties
Accessible surface: 586.762	Positive charged surface: 266.135	Negative charged surface: 320.627	Volume: 304.25
Hydrophobic surface: 443.227	Hydrophilic surface: 143.535

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.