MMsINC Database Search


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MMsINC code: MMs02106838

Type: Neutral
Formula: C₁₄H₁₁ClF₃NO₂

SMILES:

Clc1cc(cnc1C(O)c1ccc(OC)cc1)C(F)(F)F

InChI:

InChI=1/C14H11ClF3NO2/c1-21-10-4-2-8(3-5-10)13(20)12-11(15)6-9(7-19-12)14(16,17)18/h2-7,13,20H,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6202 kcal/mol

Physical Properties
Molecular Weight: 317.694 g/mol	logS: -3.6598	SlogP: 4.2511	Reactive groups: 0

Topological Properties
Globularity: 0.13146	Sterimol/B1: 2.92185	Sterimol/B2: 3.03196	Sterimol/B3: 4.88476
Sterimol/B4: 6.45224	Sterimol/L: 14.7953

Surface and Volume Properties
Accessible surface: 497.124	Positive charged surface: 237.754	Negative charged surface: 259.37	Volume: 255.75
Hydrophobic surface: 339.913	Hydrophilic surface: 157.211

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.