MMsINC Database Search


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MMsINC code: MMs00745297

Type: Neutral
Formula: C₁₇H₁₈Cl₂O₄

SMILES:

Clc1cc(Cl)ccc1OCCCOc1c(OC)cccc1OC

InChI:

InChI=1/C17H18Cl2O4/c1-20-15-5-3-6-16(21-2)17(15)23-10-4-9-22-14-8-7-12(18)11-13(14)19/h3,5-8,11H,4,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.726 kcal/mol

Physical Properties
Molecular Weight: 357.233 g/mol	logS: -5.05109	SlogP: 4.8585	Reactive groups: 0

Topological Properties
Globularity: 0.061327	Sterimol/B1: 2.35139	Sterimol/B2: 4.33018	Sterimol/B3: 4.78228
Sterimol/B4: 9.50759	Sterimol/L: 18.1635

Surface and Volume Properties
Accessible surface: 632.633	Positive charged surface: 382.973	Negative charged surface: 249.66	Volume: 322.75
Hydrophobic surface: 614.619	Hydrophilic surface: 18.014

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.