MMsINC Database Search


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MMsINC code: MMs00746327

Type: Neutral
Formula: C₂₁H₂₄Cl₂O₄

SMILES:

Clc1cc(Cl)cc(C)c1OCCOCCOc1ccc(cc1OC)CC=C

InChI:

InChI=1/C21H24Cl2O4/c1-4-5-16-6-7-19(20(13-16)24-3)26-10-8-25-9-11-27-21-15(2)12-17(22)14-18(21)23/h4,6-7,12-14H,1,5,8-11H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.786 kcal/mol

Physical Properties
Molecular Weight: 411.325 g/mol	logS: -6.57366	SlogP: 5.51329	Reactive groups: 0

Topological Properties
Globularity: 0.0950187	Sterimol/B1: 3.86721	Sterimol/B2: 4.4158	Sterimol/B3: 5.6975
Sterimol/B4: 7.14354	Sterimol/L: 18.2073

Surface and Volume Properties
Accessible surface: 729.65	Positive charged surface: 448.898	Negative charged surface: 280.752	Volume: 386.125
Hydrophobic surface: 663.866	Hydrophilic surface: 65.784

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 0

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Ions/Tautomers related molecules: no related molecules available.