MMsINC Database Search


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MMsINC code: MMs00655636

Type: Neutral
Formula: C₁₇H₁₆FNO

SMILES:

Fc1ccccc1C1CC(=O)Nc2c1ccc(C)c2C

InChI:

InChI=1/C17H16FNO/c1-10-7-8-13-14(12-5-3-4-6-15(12)18)9-16(20)19-17(13)11(10)2/h3-8,14H,9H2,1-2H3,(H,19,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3801 kcal/mol

Physical Properties
Molecular Weight: 269.319 g/mol	logS: -4.22459	SlogP: 3.91664	Reactive groups: 0

Topological Properties
Globularity: 0.222965	Sterimol/B1: 3.27359	Sterimol/B2: 3.47572	Sterimol/B3: 5.14625
Sterimol/B4: 6.26167	Sterimol/L: 12.6453

Surface and Volume Properties
Accessible surface: 478.65	Positive charged surface: 260.745	Negative charged surface: 217.905	Volume: 257.625
Hydrophobic surface: 426.505	Hydrophilic surface: 52.145

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.