MMsINC Database Search


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

MMsINC code: MMs03411095

Type: Neutral
Formula: C₂₀H₂₀Cl₂O₄

SMILES:

Clc1ccc(OC(Oc2ccc(Cl)cc2)C(OC2CCCCC2)=O)cc1

InChI:

InChI=1/C20H20Cl2O4/c21-14-6-10-17(11-7-14)25-20(26-18-12-8-15(22)9-13-18)19(23)24-16-4-2-1-3-5-16/h6-13,16,20H,1-5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5403 kcal/mol

Physical Properties
Molecular Weight: 395.282 g/mol	logS: -6.5086	SlogP: 5.6532	Reactive groups: 0

Topological Properties
Globularity: 0.0982582	Sterimol/B1: 2.53803	Sterimol/B2: 4.87504	Sterimol/B3: 5.3704
Sterimol/B4: 7.10921	Sterimol/L: 17.7729

Surface and Volume Properties
Accessible surface: 638.456	Positive charged surface: 329.255	Negative charged surface: 309.2	Volume: 353.875
Hydrophobic surface: 602.051	Hydrophilic surface: 36.405

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.