MMsINC Database Search


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MMsINC code: MMs01375695

Type: Neutral
Formula: C₁₅H₁₁Cl₃O₄

SMILES:

Clc1cc(Cl)ccc1OCCOC(=O)c1cc(Cl)c(O)cc1

InChI:

InChI=1/C15H11Cl3O4/c16-10-2-4-14(12(18)8-10)21-5-6-22-15(20)9-1-3-13(19)11(17)7-9/h1-4,7-8,19H,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0868 kcal/mol

Physical Properties
Molecular Weight: 361.608 g/mol	logS: -5.45225	SlogP: 4.5882	Reactive groups: 0

Topological Properties
Globularity: 0.046699	Sterimol/B1: 3.69199	Sterimol/B2: 3.75852	Sterimol/B3: 4.10346
Sterimol/B4: 6.11674	Sterimol/L: 17.1137

Surface and Volume Properties
Accessible surface: 579.782	Positive charged surface: 245.493	Negative charged surface: 334.289	Volume: 294.25
Hydrophobic surface: 498.318	Hydrophilic surface: 81.464

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.