MMsINC Database Search


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

MMsINC code: MMs02188113

Type: Neutral
Formula: C₁₆H₂₂Cl₂O₃

SMILES:

Clc1cc(Cl)ccc1OCC(OC(CCCCCC)C)=O

InChI:

InChI=1/C16H22Cl2O3/c1-3-4-5-6-7-12(2)21-16(19)11-20-15-9-8-13(17)10-14(15)18/h8-10,12H,3-7,11H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5208 kcal/mol

Physical Properties
Molecular Weight: 333.255 g/mol	logS: -6.22908	SlogP: 5.2743	Reactive groups: 1

Topological Properties
Globularity: 0.0507864	Sterimol/B1: 2.19942	Sterimol/B2: 3.97494	Sterimol/B3: 4.37205
Sterimol/B4: 9.04357	Sterimol/L: 18.5248

Surface and Volume Properties
Accessible surface: 632.045	Positive charged surface: 363.059	Negative charged surface: 268.986	Volume: 316.375
Hydrophobic surface: 554.09	Hydrophilic surface: 77.955

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.