MMsINC Database Search


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MMsINC code: MMs00102534

Type: Neutral
Formula: C₁₆H₁₂FNO

SMILES:

Fc1ccccc1Cn1cc(c2c1cccc2)C=O

InChI:

InChI=1/C16H12FNO/c17-15-7-3-1-5-12(15)9-18-10-13(11-19)14-6-2-4-8-16(14)18/h1-8,10-11H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6175 kcal/mol

Physical Properties
Molecular Weight: 253.276 g/mol	logS: -3.63778	SlogP: 3.9076	Reactive groups: 1

Topological Properties
Globularity: 0.135519	Sterimol/B1: 2.78471	Sterimol/B2: 3.7142	Sterimol/B3: 4.37668
Sterimol/B4: 6.99061	Sterimol/L: 11.9488

Surface and Volume Properties
Accessible surface: 458.389	Positive charged surface: 239.503	Negative charged surface: 214.055	Volume: 243.25
Hydrophobic surface: 372.334	Hydrophilic surface: 86.055

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.