MMsINC Database Search


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MMsINC code: MMs01342020

Type: Neutral
Formula: C₁₆H₁₁ClF₄N₂O₄

SMILES:

Clc1cc(cnc1NC(=O)COC(=O)COc1ccccc1F)C(F)(F)F

InChI:

InChI=1/C16H11ClF4N2O4/c17-10-5-9(16(19,20)21)6-22-15(10)23-13(24)7-27-14(25)8-26-12-4-2-1-3-11(12)18/h1-6H,7-8H2,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1328 kcal/mol

Physical Properties
Molecular Weight: 406.719 g/mol	logS: -4.9788	SlogP: 3.7651	Reactive groups: 1

Topological Properties
Globularity: 0.00498046	Sterimol/B1: 2.37351	Sterimol/B2: 2.56526	Sterimol/B3: 2.81622
Sterimol/B4: 6.96655	Sterimol/L: 20.5313

Surface and Volume Properties
Accessible surface: 620.23	Positive charged surface: 273.455	Negative charged surface: 346.775	Volume: 310.125
Hydrophobic surface: 412.45	Hydrophilic surface: 207.78

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.