MMsINC Database Search


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

MMsINC code: MMs00048147

Type: Neutral
Formula: C₉H₁₀Cl₂O₂

SMILES:

Clc1cc(Cl)ccc1OC(CO)C

InChI:

InChI=1/C9H10Cl2O2/c1-6(5-12)13-9-3-2-7(10)4-8(9)11/h2-4,6,12H,5H2,1H3/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4552 kcal/mol

Physical Properties
Molecular Weight: 221.083 g/mol	logS: -3.02851	SlogP: 2.753	Reactive groups: 0

Topological Properties
Globularity: 0.0819494	Sterimol/B1: 2.27934	Sterimol/B2: 2.55797	Sterimol/B3: 4.01813
Sterimol/B4: 6.22751	Sterimol/L: 12.7208

Surface and Volume Properties
Accessible surface: 404.387	Positive charged surface: 196.524	Negative charged surface: 207.863	Volume: 190
Hydrophobic surface: 336.782	Hydrophilic surface: 67.605

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.