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MMsINC code: MMs00745487

Type: Neutral
Formula: C₂₀H₂₂Cl₂O₄

SMILES:

Clc1ccc(Cl)cc1OCCOCCOc1ccc(cc1OC)\C=C\C

InChI:

InChI=1/C20H22Cl2O4/c1-3-4-15-5-8-18(20(13-15)23-2)25-11-9-24-10-12-26-19-14-16(21)6-7-17(19)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)=111.846 kcal/mol

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

Topological Properties
Globularity: 0.128423	Sterimol/B1: 3.30195	Sterimol/B2: 3.96083	Sterimol/B3: 6.9744
Sterimol/B4: 7.13547	Sterimol/L: 19.4005

Surface and Volume Properties
Accessible surface: 721.2	Positive charged surface: 432.992	Negative charged surface: 288.208	Volume: 368.125
Hydrophobic surface: 689.506	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.