MMsINC Database Search


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MMsINC code: MMs00778301

Type: Neutral
Formula: C₂₀H₂₂Cl₂O₄

SMILES:

Clc1cc(Cl)ccc1OCCOCCOc1ccc(cc1OC)\C=C\C

InChI:

InChI=1/C20H22Cl2O4/c1-3-4-15-5-7-19(20(13-15)23-2)26-12-10-24-9-11-25-18-8-6-16(21)14-17(18)22/h3-8,13-14H,9-12H2,1-2H3/b4-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.894 kcal/mol

Physical Properties
Molecular Weight: 397.298 g/mol	logS: -6.36867	SlogP: 5.5095	Reactive groups: 0

Topological Properties
Globularity: 0.125879	Sterimol/B1: 3.92044	Sterimol/B2: 4.2629	Sterimol/B3: 7.03754
Sterimol/B4: 7.10836	Sterimol/L: 19.8959

Surface and Volume Properties
Accessible surface: 721.585	Positive charged surface: 432.179	Negative charged surface: 289.406	Volume: 370
Hydrophobic surface: 689.891	Hydrophilic surface: 31.694

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: 1

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Ions/Tautomers related molecules: no related molecules available.