MMsINC Database Search


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MMsINC code: MMs01341982

Type: Neutral
Formula: C₁₆H₁₁ClF₄N₂O₄

SMILES:

Clc1cc(cnc1NC(=O)COC(=O)COc1cc(F)ccc1)C(F)(F)F

InChI:

InChI=1/C16H11ClF4N2O4/c17-12-4-9(16(19,20)21)6-22-15(12)23-13(24)7-27-14(25)8-26-11-3-1-2-10(18)5-11/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)=83.6908 kcal/mol

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

Topological Properties
Globularity: 0.00498187	Sterimol/B1: 2.37473	Sterimol/B2: 2.81611	Sterimol/B3: 4.8405
Sterimol/B4: 4.93391	Sterimol/L: 20.5361

Surface and Volume Properties
Accessible surface: 625.748	Positive charged surface: 273.944	Negative charged surface: 351.804	Volume: 309.75
Hydrophobic surface: 415.06	Hydrophilic surface: 210.688

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.