MMsINC Database Search


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MMsINC code: MMs00746422

Type: Neutral
Formula: C₁₆H₁₅Cl₃O₃

SMILES:

Clc1cc(Cl)cc(Cl)c1OCCCOc1ccc(OC)cc1

InChI:

InChI=1/C16H15Cl3O3/c1-20-12-3-5-13(6-4-12)21-7-2-8-22-16-14(18)9-11(17)10-15(16)19/h3-6,9-10H,2,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1979 kcal/mol

Physical Properties
Molecular Weight: 361.652 g/mol	logS: -5.735	SlogP: 5.5033	Reactive groups: 0

Topological Properties
Globularity: 0.0438927	Sterimol/B1: 2.20371	Sterimol/B2: 4.74743	Sterimol/B3: 4.75148
Sterimol/B4: 6.3939	Sterimol/L: 19.4973

Surface and Volume Properties
Accessible surface: 604.314	Positive charged surface: 297.943	Negative charged surface: 306.372	Volume: 309
Hydrophobic surface: 582.128	Hydrophilic surface: 22.186

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.