MMsINC Database Search


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

MMsINC code: MMs00671229

Type: Neutral
Formula: C₁₆H₁₅Cl₃O₃

SMILES:

Clc1cc(cc(OCC)c1OCc1cc(Cl)c(Cl)cc1)CO

InChI:

InChI=1/C16H15Cl3O3/c1-2-21-15-7-11(8-20)6-14(19)16(15)22-9-10-3-4-12(17)13(18)5-10/h3-7,20H,2,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.61 kcal/mol

Physical Properties
Molecular Weight: 361.652 g/mol	logS: -5.55464	SlogP: 5.6496	Reactive groups: 0

Topological Properties
Globularity: 0.0266284	Sterimol/B1: 2.32414	Sterimol/B2: 2.73211	Sterimol/B3: 2.95007
Sterimol/B4: 9.48896	Sterimol/L: 17.0802

Surface and Volume Properties
Accessible surface: 585.982	Positive charged surface: 283.121	Negative charged surface: 302.861	Volume: 309.25
Hydrophobic surface: 486.564	Hydrophilic surface: 99.418

Pharmacophoric Properties
Hydrogen bond donors: 1	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.