MMsINC Database Search


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MMsINC code: MMs00655387

Type: Neutral
Formula: C₁₉H₁₄FNO

SMILES:

Fc1cc(ccc1)C1CC(=O)Nc2c1c1c(cc2)cccc1

InChI:

InChI=1/C19H14FNO/c20-14-6-3-5-13(10-14)16-11-18(22)21-17-9-8-12-4-1-2-7-15(12)19(16)17/h1-10,16H,11H2,(H,21,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.37 kcal/mol

Physical Properties
Molecular Weight: 291.325 g/mol	logS: -5.46808	SlogP: 4.453	Reactive groups: 0

Topological Properties
Globularity: 0.243728	Sterimol/B1: 3.35817	Sterimol/B2: 3.89985	Sterimol/B3: 4.50803
Sterimol/B4: 6.56333	Sterimol/L: 11.9044

Surface and Volume Properties
Accessible surface: 489.275	Positive charged surface: 243.107	Negative charged surface: 236.48	Volume: 272.5
Hydrophobic surface: 426.932	Hydrophilic surface: 62.343

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.