MMsINC Database Search


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

MMsINC code: MMs02663333

Type: Neutral
Formula: C₁₃H₁₄Cl₂O₃

SMILES:

Clc1cc(Cl)ccc1OCC(OC1CCCC1)=O

InChI:

InChI=1/C13H14Cl2O3/c14-9-5-6-12(11(15)7-9)17-8-13(16)18-10-3-1-2-4-10/h5-7,10H,1-4,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1833 kcal/mol

Physical Properties
Molecular Weight: 289.158 g/mol	logS: -4.26793	SlogP: 3.858	Reactive groups: 1

Topological Properties
Globularity: 0.0363203	Sterimol/B1: 2.50937	Sterimol/B2: 2.92983	Sterimol/B3: 3.81481
Sterimol/B4: 6.3159	Sterimol/L: 16.9826

Surface and Volume Properties
Accessible surface: 518.544	Positive charged surface: 273.272	Negative charged surface: 245.272	Volume: 253
Hydrophobic surface: 480.352	Hydrophilic surface: 38.192

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.