MMsINC Database Search


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MMsINC code: MMs02095954

Type: Neutral
Formula: C₁₆H₁₄ClF₃N₂O₃

SMILES:

Clc1cc(cnc1C(C(=O)N)c1cc(OC)c(OC)cc1)C(F)(F)F

InChI:

InChI=1/C16H14ClF3N2O3/c1-24-11-4-3-8(5-12(11)25-2)13(15(21)23)14-10(17)6-9(7-22-14)16(18,19)20/h3-7,13H,1-2H3,(H2,21,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.262 kcal/mol

Physical Properties
Molecular Weight: 374.746 g/mol	logS: -4.12731	SlogP: 3.6997	Reactive groups: 0

Topological Properties
Globularity: 0.211374	Sterimol/B1: 2.09366	Sterimol/B2: 4.24994	Sterimol/B3: 4.96581
Sterimol/B4: 7.66085	Sterimol/L: 14.3798

Surface and Volume Properties
Accessible surface: 572.769	Positive charged surface: 325.225	Negative charged surface: 247.544	Volume: 301.375
Hydrophobic surface: 359.041	Hydrophilic surface: 213.728

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.