MMsINC Database Search


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MMsINC code: MMs00714644

Type: Neutral
Formula: C₁₆H₁₆FNO

SMILES:

Fc1ccc(cc1)C(=O)NCCCc1ccccc1

InChI:

InChI=1/C16H16FNO/c17-15-10-8-14(9-11-15)16(19)18-12-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-11H,4,7,12H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1706 kcal/mol

Physical Properties
Molecular Weight: 257.308 g/mol	logS: -3.85713	SlogP: 3.18827	Reactive groups: 0

Topological Properties
Globularity: 0.0462251	Sterimol/B1: 3.23984	Sterimol/B2: 3.61715	Sterimol/B3: 3.61869
Sterimol/B4: 5.27781	Sterimol/L: 16.8436

Surface and Volume Properties
Accessible surface: 516.367	Positive charged surface: 287.873	Negative charged surface: 228.494	Volume: 259.625
Hydrophobic surface: 472.955	Hydrophilic surface: 43.412

Pharmacophoric Properties
Hydrogen bond donors: 1	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.