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MMsINC code: MMs00778271

Type: Neutral
Formula: C₂₀H₂₂Cl₂O₄

SMILES:

Clc1c(OCCOCCOc2ccc(cc2OC)CC=C)cccc1Cl

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.08 kcal/mol

Physical Properties
Molecular Weight: 397.298 g/mol	logS: -6.41319	SlogP: 5.20487	Reactive groups: 0

Topological Properties
Globularity: 0.114258	Sterimol/B1: 2.39498	Sterimol/B2: 2.89905	Sterimol/B3: 6.90126
Sterimol/B4: 8.60964	Sterimol/L: 19.4062

Surface and Volume Properties
Accessible surface: 717.36	Positive charged surface: 449.034	Negative charged surface: 268.326	Volume: 369.75
Hydrophobic surface: 653.305	Hydrophilic surface: 64.055

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.