MMsINC Database Search


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MMsINC code: MMs00121973

Type: Neutral
Formula: C₁₃H₁₆FNO

SMILES:

Fc1ccccc1C(=O)NC1CCCCC1

InChI:

InChI=1/C13H16FNO/c14-12-9-5-4-8-11(12)13(16)15-10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.5428 kcal/mol

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

Topological Properties
Globularity: 0.0613082	Sterimol/B1: 2.47037	Sterimol/B2: 2.74676	Sterimol/B3: 3.67466
Sterimol/B4: 5.27384	Sterimol/L: 14.3202

Surface and Volume Properties
Accessible surface: 437.582	Positive charged surface: 282.31	Negative charged surface: 155.272	Volume: 218.5
Hydrophobic surface: 406.628	Hydrophilic surface: 30.954

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.