MMsINC Database Search


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

MMsINC code: MMs02338241

Type: Neutral
Formula: C₁₃H₁₅Cl₃O₃

SMILES:

Clc1cc(Cl)c(Cl)cc1OCC(OCCCCC)=O

InChI:

InChI=1/C13H15Cl3O3/c1-2-3-4-5-18-13(17)8-19-12-7-10(15)9(14)6-11(12)16/h6-7H,2-5,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0739 kcal/mol

Physical Properties
Molecular Weight: 325.619 g/mol	logS: -5.60572	SlogP: 4.759	Reactive groups: 1

Topological Properties
Globularity: 0.012003	Sterimol/B1: 2.37672	Sterimol/B2: 2.37689	Sterimol/B3: 5.04148
Sterimol/B4: 5.17617	Sterimol/L: 19.6275

Surface and Volume Properties
Accessible surface: 567.016	Positive charged surface: 281.437	Negative charged surface: 285.579	Volume: 277.125
Hydrophobic surface: 498.299	Hydrophilic surface: 68.717

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.