MMsINC Database Search


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

MMsINC code: MMs02324124

Type: Neutral
Formula: C₁₂H₁₂Cl₂O₃

SMILES:

Clc1cc(Cl)ccc1OCCOC(=O)\C=C\C

InChI:

InChI=1/C12H12Cl2O3/c1-2-3-12(15)17-7-6-16-11-5-4-9(13)8-10(11)14/h2-5,8H,6-7H2,1H3/b3-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3008 kcal/mol

Physical Properties
Molecular Weight: 275.131 g/mol	logS: -4.13864	SlogP: 3.4915	Reactive groups: 0

Topological Properties
Globularity: 0.0415093	Sterimol/B1: 2.57436	Sterimol/B2: 3.19119	Sterimol/B3: 4.32677
Sterimol/B4: 5.38428	Sterimol/L: 17.2925

Surface and Volume Properties
Accessible surface: 512.43	Positive charged surface: 250.931	Negative charged surface: 261.5	Volume: 241
Hydrophobic surface: 456.585	Hydrophilic surface: 55.845

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.