MMsINC Database Search


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

MMsINC code: MMs02703399

Type: Neutral
Formula: C₁₀H₈Cl₂O₃

SMILES:

Clc1cc(Cl)ccc1C(OCC(=O)C)=O

InChI:

InChI=1/C10H8Cl2O3/c1-6(13)5-15-10(14)8-3-2-7(11)4-9(8)12/h2-4H,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0888 kcal/mol

Physical Properties
Molecular Weight: 247.077 g/mol	logS: -3.5739	SlogP: 2.7392	Reactive groups: 1

Topological Properties
Globularity: 0.0121162	Sterimol/B1: 2.37343	Sterimol/B2: 2.51212	Sterimol/B3: 3.75115
Sterimol/B4: 5.28048	Sterimol/L: 14.555

Surface and Volume Properties
Accessible surface: 432.804	Positive charged surface: 185.704	Negative charged surface: 247.101	Volume: 204
Hydrophobic surface: 362.845	Hydrophilic surface: 69.959

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.