MMsINC Database Search


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MMsINC code: MMs00658753

Type: Neutral
Formula: C₁₇H₁₅ClF₃NO₂

SMILES:

Clc1ccc(NC(=O)COc2c(cccc2C)C)cc1C(F)(F)F

InChI:

InChI=1/C17H15ClF3NO2/c1-10-4-3-5-11(2)16(10)24-9-15(23)22-12-6-7-14(18)13(8-12)17(19,20)21/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)=90.8818 kcal/mol

Physical Properties
Molecular Weight: 357.759 g/mol	logS: -5.54347	SlogP: 5.30464	Reactive groups: 0

Topological Properties
Globularity: 0.0524682	Sterimol/B1: 2.24633	Sterimol/B2: 2.90153	Sterimol/B3: 3.92809
Sterimol/B4: 7.23252	Sterimol/L: 17.4112

Surface and Volume Properties
Accessible surface: 571.238	Positive charged surface: 255.383	Negative charged surface: 315.855	Volume: 302.875
Hydrophobic surface: 431.431	Hydrophilic surface: 139.807

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.