MMsINC Database Search


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MMsINC code: MMs01680111

Type: Neutral
Formula: C₁₆H₁₃Cl₃N₂O₄

SMILES:

Clc1c(C)c(Cl)cnc1NC(=O)COC(=O)COc1ccc(Cl)cc1

InChI:

InChI=1/C16H13Cl3N2O4/c1-9-12(18)6-20-16(15(9)19)21-13(22)7-25-14(23)8-24-11-4-2-10(17)3-5-11/h2-6H,7-8H2,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3707 kcal/mol

Physical Properties
Molecular Weight: 403.649 g/mol	logS: -5.25632	SlogP: 3.91092	Reactive groups: 1

Topological Properties
Globularity: 0.00400227	Sterimol/B1: 2.3783	Sterimol/B2: 2.51213	Sterimol/B3: 3.96538
Sterimol/B4: 5.08384	Sterimol/L: 21.6588

Surface and Volume Properties
Accessible surface: 645.931	Positive charged surface: 304.616	Negative charged surface: 341.314	Volume: 326.375
Hydrophobic surface: 533.119	Hydrophilic surface: 112.812

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.