MMsINC Database Search


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MMsINC code: MMs01247294

Type: Neutral
Formula: C₁₇H₁₆FNO₃

SMILES:

Fc1ccccc1C(OCC(=O)Nc1ccc(cc1)CC)=O

InChI:

InChI=1/C17H16FNO3/c1-2-12-7-9-13(10-8-12)19-16(20)11-22-17(21)14-5-3-4-6-15(14)18/h3-10H,2,11H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8361 kcal/mol

Physical Properties
Molecular Weight: 301.317 g/mol	logS: -5.04716	SlogP: 3.18357	Reactive groups: 0

Topological Properties
Globularity: 0.0169716	Sterimol/B1: 2.36476	Sterimol/B2: 3.68411	Sterimol/B3: 3.73132
Sterimol/B4: 4.89264	Sterimol/L: 19.0836

Surface and Volume Properties
Accessible surface: 561.269	Positive charged surface: 329.787	Negative charged surface: 231.482	Volume: 284.5
Hydrophobic surface: 457.256	Hydrophilic surface: 104.013

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.