MMsINC Database Search


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MMsINC code: MMs01374365

Type: Neutral
Formula: C₁₅H₁₁Cl₃O₄

SMILES:

Clc1cc(Cl)ccc1OCCOC(=O)c1ccc(Cl)cc1O

InChI:

InChI=1/C15H11Cl3O4/c16-9-2-4-14(12(18)7-9)21-5-6-22-15(20)11-3-1-10(17)8-13(11)19/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)=75.105 kcal/mol

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

Topological Properties
Globularity: 0.0525756	Sterimol/B1: 2.44128	Sterimol/B2: 3.01953	Sterimol/B3: 5.24538
Sterimol/B4: 6.44619	Sterimol/L: 17.5875

Surface and Volume Properties
Accessible surface: 580.139	Positive charged surface: 250.411	Negative charged surface: 329.728	Volume: 292.125
Hydrophobic surface: 507.839	Hydrophilic surface: 72.3

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.