MMsINC Database Search


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MMsINC code: MMs03801426

Type: Neutral
Formula: C₁₄H₁₃ClF₃NO₃

SMILES:

Clc1cc2c(NC(OC2(OCCC2CC2)C(F)(F)F)=O)cc1

InChI:

InChI=1/C14H13ClF3NO3/c15-9-3-4-11-10(7-9)13(14(16,17)18,22-12(20)19-11)21-6-5-8-1-2-8/h3-4,7-8H,1-2,5-6H2,(H,19,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2093 kcal/mol

Physical Properties
Molecular Weight: 335.709 g/mol	logS: -5.25945	SlogP: 5.1653	Reactive groups: 0

Topological Properties
Globularity: 0.166331	Sterimol/B1: 3.22907	Sterimol/B2: 3.55813	Sterimol/B3: 4.5121
Sterimol/B4: 7.41369	Sterimol/L: 12.5687

Surface and Volume Properties
Accessible surface: 515.949	Positive charged surface: 228.622	Negative charged surface: 287.328	Volume: 269.375
Hydrophobic surface: 306.447	Hydrophilic surface: 209.502

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.