MMsINC Database Search


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MMsINC code: MMs03540443

Type: Neutral
Formula: C₁₂H₇FO

SMILES:

Fc1c2c3c(ccc2)C(=O)Cc3cc1

InChI:

InChI=1/C12H7FO/c13-10-5-4-7-6-11(14)9-3-1-2-8(10)12(7)9/h1-5H,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9683 kcal/mol

Physical Properties
Molecular Weight: 186.185 g/mol	logS: -4.04652	SlogP: 2.71767	Reactive groups: 0

Topological Properties
Globularity: 0.019366	Sterimol/B1: 2.37777	Sterimol/B2: 2.37834	Sterimol/B3: 4.15741
Sterimol/B4: 6.01892	Sterimol/L: 9.89897

Surface and Volume Properties
Accessible surface: 353.412	Positive charged surface: 178.249	Negative charged surface: 164.092	Volume: 169.375
Hydrophobic surface: 303.354	Hydrophilic surface: 50.058

Pharmacophoric Properties
Hydrogen bond donors: 0	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.