MMsINC Database Search


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MMsINC code: MMs01228565

Type: Neutral
Formula: C₁₃H₉FINO

SMILES:

Ic1cc(ccc1)C(=O)Nc1cc(F)ccc1

InChI:

InChI=1/C13H9FINO/c14-10-4-2-6-12(8-10)16-13(17)9-3-1-5-11(15)7-9/h1-8H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7814 kcal/mol

Physical Properties
Molecular Weight: 341.123 g/mol	logS: -4.64137	SlogP: 3.6826	Reactive groups: 0

Topological Properties
Globularity: 0.0191335	Sterimol/B1: 2.21791	Sterimol/B2: 2.67308	Sterimol/B3: 3.48226
Sterimol/B4: 6.53321	Sterimol/L: 14.2573

Surface and Volume Properties
Accessible surface: 468.122	Positive charged surface: 182.704	Negative charged surface: 285.419	Volume: 235
Hydrophobic surface: 432.031	Hydrophilic surface: 36.091

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.