MMsINC Database Search


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MMsINC code: MMs02217386

Type: Tautomer
Formula: C₁₁H₉ClF₃NO₂

SMILES:

Clc1ccc(cc1NC(=O)CC(=O)C)C(F)(F)F

InChI:

InChI=1/C11H9ClF3NO2/c1-6(17)4-10(18)16-9-5-7(11(13,14)15)2-3-8(9)12/h2-3,5H,4H2,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7314 kcal/mol

Physical Properties
Molecular Weight: 279.645 g/mol	logS: -3.59844	SlogP: 3.5879	Reactive groups: 1

Topological Properties
Globularity: 0.0264059	Sterimol/B1: 2.56583	Sterimol/B2: 2.82581	Sterimol/B3: 3.78181
Sterimol/B4: 6.20286	Sterimol/L: 13.2642

Surface and Volume Properties
Accessible surface: 457.205	Positive charged surface: 180.172	Negative charged surface: 277.034	Volume: 215.25
Hydrophobic surface: 284.903	Hydrophilic surface: 172.302

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

search links for this molecule:

Parent related molecule:

MMs02217385
NCID-ZINC00564218