MMsINC Database Search


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MMsINC code: MMs00051406

Type: Neutral
Formula: C₁₁H₁₁ClF₃NO

SMILES:

ClCCCC(=O)Nc1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C11H11ClF3NO/c12-6-2-5-10(17)16-9-4-1-3-8(7-9)11(13,14)15/h1,3-4,7H,2,5-6H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4506 kcal/mol

Physical Properties
Molecular Weight: 265.662 g/mol	logS: -3.49249	SlogP: 3.9744	Reactive groups: 1

Topological Properties
Globularity: 0.0335843	Sterimol/B1: 2.59167	Sterimol/B2: 2.79079	Sterimol/B3: 3.19112
Sterimol/B4: 6.02346	Sterimol/L: 14.3237

Surface and Volume Properties
Accessible surface: 456.926	Positive charged surface: 202.26	Negative charged surface: 254.665	Volume: 217
Hydrophobic surface: 242.282	Hydrophilic surface: 214.644

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.