MMsINC Database Search


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MMsINC code: MMs00606634

Type: Neutral
Formula: C₁₇H₁₅ClF₃NO

SMILES:

Clc1ccc(NC(=O)C(CC)c2ccccc2)cc1C(F)(F)F

InChI:

InChI=1/C17H15ClF3NO/c1-2-13(11-6-4-3-5-7-11)16(23)22-12-8-9-15(18)14(10-12)17(19,20)21/h3-10,13H,2H2,1H3,(H,22,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5676 kcal/mol

Physical Properties
Molecular Weight: 341.76 g/mol	logS: -5.92417	SlogP: 5.8026	Reactive groups: 0

Topological Properties
Globularity: 0.146869	Sterimol/B1: 2.42056	Sterimol/B2: 2.87691	Sterimol/B3: 5.227
Sterimol/B4: 7.16705	Sterimol/L: 14.1384

Surface and Volume Properties
Accessible surface: 549.296	Positive charged surface: 251.356	Negative charged surface: 297.94	Volume: 292.125
Hydrophobic surface: 406.724	Hydrophilic surface: 142.572

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