MMsINC Database Search


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MMsINC code: MMs00632528

Type: Neutral
Formula: C₁₅H₁₁Cl₃O₃

SMILES:

Clc1cc(Cl)ccc1OCC(OCc1ccc(Cl)cc1)=O

InChI:

InChI=1/C15H11Cl3O3/c16-11-3-1-10(2-4-11)8-21-15(19)9-20-14-6-5-12(17)7-13(14)18/h1-7H,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.563 kcal/mol

Physical Properties
Molecular Weight: 345.609 g/mol	logS: -5.8142	SlogP: 5.0354	Reactive groups: 1

Topological Properties
Globularity: 0.043214	Sterimol/B1: 2.42	Sterimol/B2: 4.37917	Sterimol/B3: 4.73017
Sterimol/B4: 4.81824	Sterimol/L: 19.1134

Surface and Volume Properties
Accessible surface: 571.547	Positive charged surface: 225.18	Negative charged surface: 346.367	Volume: 285.5
Hydrophobic surface: 522.767	Hydrophilic surface: 48.78

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

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Ions/Tautomers related molecules: no related molecules available.