MMsINC Database Search


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MMsINC code: MMs01289459

Type: Neutral
Formula: C₁₀H₉ClF₃NO

SMILES:

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

InChI:

InChI=1/C10H9ClF3NO/c1-6(11)9(16)15-8-4-2-3-7(5-8)10(12,13)14/h2-6H,1H3,(H,15,16)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.104 kcal/mol

Physical Properties
Molecular Weight: 251.635 g/mol	logS: -3.73601	SlogP: 4.0026	Reactive groups: 0

Topological Properties
Globularity: 0.0637665	Sterimol/B1: 2.24479	Sterimol/B2: 3.24087	Sterimol/B3: 4.60697
Sterimol/B4: 4.85391	Sterimol/L: 13.1367

Surface and Volume Properties
Accessible surface: 425.974	Positive charged surface: 161.546	Negative charged surface: 264.428	Volume: 199.875
Hydrophobic surface: 200.086	Hydrophilic surface: 225.888

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.