MMsINC Database Search


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

MMsINC code: MMs00720438

Type: Neutral
Formula: C₁₂H₁₆Cl₃NO₂

SMILES:

Clc1cc(Cl)cc(Cl)c1OCCOCCN(C)C

InChI:

InChI=1/C12H16Cl3NO2/c1-16(2)3-4-17-5-6-18-12-10(14)7-9(13)8-11(12)15/h7-8H,3-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.646 kcal/mol

Physical Properties
Molecular Weight: 312.624 g/mol	logS: -3.67866	SlogP: 3.6038	Reactive groups: 0

Topological Properties
Globularity: 0.0548439	Sterimol/B1: 2.34135	Sterimol/B2: 4.3577	Sterimol/B3: 4.42858
Sterimol/B4: 4.62309	Sterimol/L: 15.7899

Surface and Volume Properties
Accessible surface: 536.629	Positive charged surface: 324.895	Negative charged surface: 211.734	Volume: 272.125
Hydrophobic surface: 531.67	Hydrophilic surface: 4.9590000000001

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs00720439
CHEMBRIDGE-ZINC02824117