MMsINC Database Search


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

MMsINC code: MMs02718113

Type: Neutral
Formula: C₁₆H₁₄Cl₄O₄

SMILES:

Clc1cc(Cl)ccc1OCC(O)C(O)COc1ccc(Cl)cc1Cl

InChI:

InChI=1/C16H14Cl4O4/c17-9-1-3-15(11(19)5-9)23-7-13(21)14(22)8-24-16-4-2-10(18)6-12(16)20/h1-6,13-14,21-22H,7-8H2/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8399 kcal/mol

Physical Properties
Molecular Weight: 412.096 g/mol	logS: -5.81206	SlogP: 4.4798	Reactive groups: 0

Topological Properties
Globularity: 0.0184222	Sterimol/B1: 2.56482	Sterimol/B2: 3.12475	Sterimol/B3: 3.76359
Sterimol/B4: 6.4323	Sterimol/L: 21.0915

Surface and Volume Properties
Accessible surface: 639.197	Positive charged surface: 241.293	Negative charged surface: 397.904	Volume: 328.75
Hydrophobic surface: 564.9	Hydrophilic surface: 74.297

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.