MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00739944

Type: Neutral
Formula: C₁₇H₁₈Cl₂O₃

SMILES:

Clc1c(OCCCCOc2ccc(OC)cc2)cccc1Cl

InChI:

InChI=1/C17H18Cl2O3/c1-20-13-7-9-14(10-8-13)21-11-2-3-12-22-16-6-4-5-15(18)17(16)19/h4-10H,2-3,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.063 kcal/mol

Physical Properties
Molecular Weight: 341.234 g/mol	logS: -5.20248	SlogP: 5.24	Reactive groups: 0

Topological Properties
Globularity: 0.00734559	Sterimol/B1: 2.37548	Sterimol/B2: 2.37905	Sterimol/B3: 3.80157
Sterimol/B4: 5.92589	Sterimol/L: 20.8208

Surface and Volume Properties
Accessible surface: 618.191	Positive charged surface: 353.015	Negative charged surface: 265.176	Volume: 315.5
Hydrophobic surface: 598.846	Hydrophilic surface: 19.345

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.