MMsINC Database Search


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MMsINC code: MMs01290903

Type: Neutral
Formula: C₁₃H₁₆FNO

SMILES:

Fc1ccc(cc1)C(=O)NC1CCCCC1

InChI:

InChI=1/C13H16FNO/c14-11-8-6-10(7-9-11)13(16)15-12-4-2-1-3-5-12/h6-9,12H,1-5H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4554 kcal/mol

Physical Properties
Molecular Weight: 221.275 g/mol	logS: -3.29713	SlogP: 2.8882	Reactive groups: 0

Topological Properties
Globularity: 0.0604116	Sterimol/B1: 2.46637	Sterimol/B2: 2.73857	Sterimol/B3: 3.67532
Sterimol/B4: 4.9944	Sterimol/L: 14.5945

Surface and Volume Properties
Accessible surface: 442.378	Positive charged surface: 276.319	Negative charged surface: 166.059	Volume: 218.75
Hydrophobic surface: 408.442	Hydrophilic surface: 33.936

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.