MMsINC Database Search


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MMsINC code: MMs02302331

Type: Neutral
Formula: C₁₃H₁₀FINO+

SMILES:

Ic1ccc[n+](c1)CC(=O)c1ccc(F)cc1

InChI:

InChI=1/C13H10FINO/c14-11-5-3-10(4-6-11)13(17)9-16-7-1-2-12(15)8-16/h1-8H,9H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0971 kcal/mol

Physical Properties
Molecular Weight: 342.131 g/mol	logS: -3.38211	SlogP: 2.8671	Reactive groups: 0

Topological Properties
Globularity: 0.0973142	Sterimol/B1: 2.45174	Sterimol/B2: 3.45219	Sterimol/B3: 3.93374
Sterimol/B4: 6.4337	Sterimol/L: 14.6775

Surface and Volume Properties
Accessible surface: 474.462	Positive charged surface: 215.293	Negative charged surface: 259.169	Volume: 239.5
Hydrophobic surface: 420.049	Hydrophilic surface: 54.413

Pharmacophoric Properties
Hydrogen bond donors: 0	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.