MMsINC Database Search


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MMsINC code: MMs01525003

Type: Neutral
Formula: C₁₅H₁₁ClF₃NO

SMILES:

Clc1ccc(NC(=O)Cc2ccccc2)cc1C(F)(F)F

InChI:

InChI=1/C15H11ClF3NO/c16-13-7-6-11(9-12(13)15(17,18)19)20-14(21)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6895 kcal/mol

Physical Properties
Molecular Weight: 313.706 g/mol	logS: -5.20718	SlogP: 4.85147	Reactive groups: 0

Topological Properties
Globularity: 0.0727195	Sterimol/B1: 3.28714	Sterimol/B2: 3.90205	Sterimol/B3: 4.26521
Sterimol/B4: 4.38925	Sterimol/L: 15.5285

Surface and Volume Properties
Accessible surface: 511.19	Positive charged surface: 216.413	Negative charged surface: 294.777	Volume: 260.875
Hydrophobic surface: 378.374	Hydrophilic surface: 132.816

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