MMsINC Database Search


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MMsINC code: MMs00338422

Type: Neutral
Formula: C₁₅H₁₃ClF₃N₂O+

SMILES:

Clc1ccc(cc1NC(=O)C[n+]1cc(ccc1)C)C(F)(F)F

InChI:

InChI=1/C15H12ClF3N2O/c1-10-3-2-6-21(8-10)9-14(22)20-13-7-11(15(17,18)19)4-5-12(13)16/h2-8H,9H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3165 kcal/mol

Physical Properties
Molecular Weight: 329.729 g/mol	logS: -3.9441	SlogP: 4.17132	Reactive groups: 0

Topological Properties
Globularity: 0.110627	Sterimol/B1: 2.27449	Sterimol/B2: 4.45371	Sterimol/B3: 5.60728
Sterimol/B4: 5.99192	Sterimol/L: 14.3593

Surface and Volume Properties
Accessible surface: 539.276	Positive charged surface: 256.58	Negative charged surface: 282.696	Volume: 274.375
Hydrophobic surface: 377.652	Hydrophilic surface: 161.624

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.