MMsINC Database Search


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MMsINC code: MMs01702288

Type: Neutral
Formula: C₁₈H₁₇ClF₃NO₃

SMILES:

Clc1ccc(NC(=O)CCc2cc(OC)c(OC)cc2)cc1C(F)(F)F

InChI:

InChI=1/C18H17ClF3NO3/c1-25-15-7-3-11(9-16(15)26-2)4-8-17(24)23-12-5-6-14(19)13(10-12)18(20,21)22/h3,5-7,9-10H,4,8H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5021 kcal/mol

Physical Properties
Molecular Weight: 387.785 g/mol	logS: -5.18986	SlogP: 5.25877	Reactive groups: 0

Topological Properties
Globularity: 0.048833	Sterimol/B1: 2.59112	Sterimol/B2: 2.77977	Sterimol/B3: 4.53428
Sterimol/B4: 6.8773	Sterimol/L: 19.5753

Surface and Volume Properties
Accessible surface: 625.752	Positive charged surface: 354.722	Negative charged surface: 271.029	Volume: 324
Hydrophobic surface: 470.308	Hydrophilic surface: 155.444

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.