MMsINC Database Search


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MMsINC code: MMs02122389

Type: Neutral
Formula: C₁₇H₁₅ClF₃NO₂

SMILES:

Clc1cc(cnc1Cc1ccc(OC(C(=O)C)C)cc1)C(F)(F)F

InChI:

InChI=1/C17H15ClF3NO2/c1-10(23)11(2)24-14-5-3-12(4-6-14)7-16-15(18)8-13(9-22-16)17(19,20)21/h3-6,8-9,11H,7H2,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9653 kcal/mol

Physical Properties
Molecular Weight: 357.759 g/mol	logS: -4.58973	SlogP: 5.01237	Reactive groups: 0

Topological Properties
Globularity: 0.0982808	Sterimol/B1: 3.75359	Sterimol/B2: 4.09091	Sterimol/B3: 4.90644
Sterimol/B4: 5.4652	Sterimol/L: 16.6416

Surface and Volume Properties
Accessible surface: 570.021	Positive charged surface: 270.491	Negative charged surface: 299.53	Volume: 302.25
Hydrophobic surface: 396.026	Hydrophilic surface: 173.995

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

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Ions/Tautomers related molecules: no related molecules available.