MMsINC Database Search


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MMsINC code: MMs00606343

Type: Neutral
Formula: C₁₆H₁₉ClF₃NO

SMILES:

Clc1ccc(NC(=O)CCC2CCCCC2)cc1C(F)(F)F

InChI:

InChI=1/C16H19ClF3NO/c17-14-8-7-12(10-13(14)16(18,19)20)21-15(22)9-6-11-4-2-1-3-5-11/h7-8,10-11H,1-6,9H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6523 kcal/mol

Physical Properties
Molecular Weight: 333.781 g/mol	logS: -6.57622	SlogP: 5.9693	Reactive groups: 0

Topological Properties
Globularity: 0.0271823	Sterimol/B1: 2.82445	Sterimol/B2: 3.01442	Sterimol/B3: 3.38125
Sterimol/B4: 5.56523	Sterimol/L: 17.5854

Surface and Volume Properties
Accessible surface: 554.899	Positive charged surface: 303.62	Negative charged surface: 251.279	Volume: 291.25
Hydrophobic surface: 420.026	Hydrophilic surface: 134.873

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.