MMsINC Database Search


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MMsINC code: MMs00595907

Type: Neutral
Formula: C₁₆H₁₃ClF₃NO₂

SMILES:

Clc1ccc(NC(=O)COc2ccccc2C)cc1C(F)(F)F

InChI:

InChI=1/C16H13ClF3NO2/c1-10-4-2-3-5-14(10)23-9-15(22)21-11-6-7-13(17)12(8-11)16(18,19)20/h2-8H,9H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1645 kcal/mol

Physical Properties
Molecular Weight: 343.732 g/mol	logS: -5.383	SlogP: 4.99622	Reactive groups: 0

Topological Properties
Globularity: 0.0221626	Sterimol/B1: 2.07323	Sterimol/B2: 2.85665	Sterimol/B3: 3.37394
Sterimol/B4: 6.64468	Sterimol/L: 17.2587

Surface and Volume Properties
Accessible surface: 553.405	Positive charged surface: 246.226	Negative charged surface: 307.179	Volume: 283.875
Hydrophobic surface: 411.805	Hydrophilic surface: 141.6

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.