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MMsINC code: MMs00778273

Type: Neutral
Formula: C₂₀H₂₂Cl₂O₃

SMILES:

Clc1cccc(Cl)c1OCCCCOc1ccc(cc1OC)CC=C

InChI:

InChI=1/C20H22Cl2O3/c1-3-7-15-10-11-18(19(14-15)23-2)24-12-4-5-13-25-20-16(21)8-6-9-17(20)22/h3,6,8-11,14H,1,4-5,7,12-13H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4356 kcal/mol

Physical Properties
Molecular Weight: 381.299 g/mol	logS: -6.67409	SlogP: 5.96847	Reactive groups: 0

Topological Properties
Globularity: 0.0363664	Sterimol/B1: 2.48143	Sterimol/B2: 4.24157	Sterimol/B3: 5.12754
Sterimol/B4: 8.11801	Sterimol/L: 20.8282

Surface and Volume Properties
Accessible surface: 683.826	Positive charged surface: 403.775	Negative charged surface: 280.052	Volume: 360.75
Hydrophobic surface: 618.089	Hydrophilic surface: 65.737

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.