MMsINC Database Search


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MMsINC code: MMs00745598

Type: Neutral
Formula: C₁₉H₂₂Cl₂O₃

SMILES:

Clc1cc(cc(Cl)c1OCCCCOc1ccccc1OCC)C

InChI:

InChI=1/C19H22Cl2O3/c1-3-22-17-8-4-5-9-18(17)23-10-6-7-11-24-19-15(20)12-14(2)13-16(19)21/h4-5,8-9,12-13H,3,6-7,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0037 kcal/mol

Physical Properties
Molecular Weight: 369.288 g/mol	logS: -6.00361	SlogP: 5.93852	Reactive groups: 0

Topological Properties
Globularity: 0.0314092	Sterimol/B1: 2.05432	Sterimol/B2: 4.74924	Sterimol/B3: 4.75157
Sterimol/B4: 8.92186	Sterimol/L: 19.5815

Surface and Volume Properties
Accessible surface: 675.192	Positive charged surface: 388.954	Negative charged surface: 286.238	Volume: 349.625
Hydrophobic surface: 635.362	Hydrophilic surface: 39.83

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.