MMsINC Database Search


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MMsINC code: MMs01396836

Type: Neutral
Formula: C₁₄H₁₁ClF₃N₂O+

SMILES:

Clc1[n+](cccc1)CC(=O)Nc1ccc(cc1)C(F)(F)F

InChI:

InChI=1/C14H10ClF3N2O/c15-12-3-1-2-8-20(12)9-13(21)19-11-6-4-10(5-7-11)14(16,17)18/h1-8H,9H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1067 kcal/mol

Physical Properties
Molecular Weight: 315.702 g/mol	logS: -4.09489	SlogP: 3.8629	Reactive groups: 0

Topological Properties
Globularity: 0.0718959	Sterimol/B1: 2.69071	Sterimol/B2: 3.30592	Sterimol/B3: 5.17297
Sterimol/B4: 5.27185	Sterimol/L: 15.1211

Surface and Volume Properties
Accessible surface: 507.961	Positive charged surface: 222.595	Negative charged surface: 285.366	Volume: 257
Hydrophobic surface: 343.075	Hydrophilic surface: 164.886

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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.