MMsINC Database Search


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MMsINC code: MMs01449738

Type: Neutral
Formula: C₁₆H₁₁Cl₃FNO₃

SMILES:

Clc1cc(Cl)ccc1CNC(=O)COC(=O)c1ccc(F)cc1Cl

InChI:

InChI=1/C16H11Cl3FNO3/c17-10-2-1-9(13(18)5-10)7-21-15(22)8-24-16(23)12-4-3-11(20)6-14(12)19/h1-6H,7-8H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5081 kcal/mol

Physical Properties
Molecular Weight: 390.625 g/mol	logS: -6.20493	SlogP: 4.5255	Reactive groups: 0

Topological Properties
Globularity: 0.0330317	Sterimol/B1: 2.52697	Sterimol/B2: 3.78883	Sterimol/B3: 4.30906
Sterimol/B4: 6.40875	Sterimol/L: 19.9832

Surface and Volume Properties
Accessible surface: 603.068	Positive charged surface: 241.352	Negative charged surface: 361.716	Volume: 310.75
Hydrophobic surface: 523.568	Hydrophilic surface: 79.5

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.