MMsINC Database Search


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MMsINC code: MMs01368202

Type: Neutral
Formula: C₂₃H₁₉ClFNO₃

SMILES:

Clc1cccc(F)c1CC(OCC(=O)NC(c1ccccc1)c1ccccc1)=O

InChI:

InChI=1/C23H19ClFNO3/c24-19-12-7-13-20(25)18(19)14-22(28)29-15-21(27)26-23(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-13,23H,14-15H2,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0382 kcal/mol

Physical Properties
Molecular Weight: 411.86 g/mol	logS: -6.56572	SlogP: 4.56607	Reactive groups: 1

Topological Properties
Globularity: 0.0672887	Sterimol/B1: 2.47707	Sterimol/B2: 3.63724	Sterimol/B3: 4.38488
Sterimol/B4: 8.98164	Sterimol/L: 18.4356

Surface and Volume Properties
Accessible surface: 700.057	Positive charged surface: 348.864	Negative charged surface: 351.193	Volume: 376.875
Hydrophobic surface: 629.557	Hydrophilic surface: 70.5

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.