MMsINC Database Search


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MMsINC code: MMs01232622

Type: Neutral
Formula: C₁₆H₁₆FNO₂

SMILES:

Fc1cc(NC(=O)C(Oc2ccccc2)C)ccc1C

InChI:

InChI=1/C16H16FNO2/c1-11-8-9-13(10-15(11)17)18-16(19)12(2)20-14-6-4-3-5-7-14/h3-10,12H,1-2H3,(H,18,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4711 kcal/mol

Physical Properties
Molecular Weight: 273.307 g/mol	logS: -4.21435	SlogP: 3.54012	Reactive groups: 0

Topological Properties
Globularity: 0.0462921	Sterimol/B1: 2.6849	Sterimol/B2: 3.47214	Sterimol/B3: 4.31878
Sterimol/B4: 4.36337	Sterimol/L: 17.195

Surface and Volume Properties
Accessible surface: 522.451	Positive charged surface: 291.686	Negative charged surface: 230.766	Volume: 263.75
Hydrophobic surface: 459.019	Hydrophilic surface: 63.432

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.