MMsINC Database Search


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MMsINC code: MMs00628018

Type: Neutral
Formula: C₁₆H₁₆FNO₂

SMILES:

Fc1cc(NC(=O)CCc2ccc(OC)cc2)ccc1

InChI:

InChI=1/C16H16FNO2/c1-20-15-8-5-12(6-9-15)7-10-16(19)18-14-4-2-3-13(17)11-14/h2-6,8-9,11H,7,10H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9788 kcal/mol

Physical Properties
Molecular Weight: 273.307 g/mol	logS: -3.64362	SlogP: 3.40557	Reactive groups: 0

Topological Properties
Globularity: 0.0331134	Sterimol/B1: 2.85135	Sterimol/B2: 3.05819	Sterimol/B3: 3.16845
Sterimol/B4: 4.73564	Sterimol/L: 18.4423

Surface and Volume Properties
Accessible surface: 531.213	Positive charged surface: 329.166	Negative charged surface: 202.047	Volume: 266.125
Hydrophobic surface: 476.991	Hydrophilic surface: 54.222

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.