MMsINC Database Search


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MMsINC code: MMs00053852

Type: Neutral
Formula: C₁₂H₈FIO

SMILES:

Ic1cc(Oc2ccc(F)cc2)ccc1

InChI:

InChI=1/C12H8FIO/c13-9-4-6-11(7-5-9)15-12-3-1-2-10(14)8-12/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4912 kcal/mol

Physical Properties
Molecular Weight: 314.097 g/mol	logS: -4.45409	SlogP: 4.2226	Reactive groups: 0

Topological Properties
Globularity: 0.128606	Sterimol/B1: 2.55798	Sterimol/B2: 3.59701	Sterimol/B3: 3.67816
Sterimol/B4: 5.30663	Sterimol/L: 14.1979

Surface and Volume Properties
Accessible surface: 431.569	Positive charged surface: 167.683	Negative charged surface: 263.886	Volume: 213.75
Hydrophobic surface: 431.569	Hydrophilic surface: 0

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.