MMsINC Database Search


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MMsINC code: MMs01424441

Type: Neutral
Formula: C₁₆H₁₆FNO₂

SMILES:

Fc1cc(NC(=O)CCOc2ccccc2)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1838 kcal/mol

Physical Properties
Molecular Weight: 273.307 g/mol	logS: -3.76906	SlogP: 3.54172	Reactive groups: 0

Topological Properties
Globularity: 0.0143773	Sterimol/B1: 2.01113	Sterimol/B2: 2.20997	Sterimol/B3: 3.26494
Sterimol/B4: 7.01273	Sterimol/L: 16.8929

Surface and Volume Properties
Accessible surface: 529.778	Positive charged surface: 305.519	Negative charged surface: 224.259	Volume: 263.875
Hydrophobic surface: 491.54	Hydrophilic surface: 38.238

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.