MMsINC Database Search


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

MMsINC code: MMs01486594

Type: Neutral
Formula: C₁₁H₁₁Cl₂NO₄

SMILES:

Clc1ccc(Cl)cc1OCC(=O)NC(OCC)=O

InChI:

InChI=1/C11H11Cl2NO4/c1-2-17-11(16)14-10(15)6-18-9-5-7(12)3-4-8(9)13/h3-5H,2,6H2,1H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5135 kcal/mol

Physical Properties
Molecular Weight: 292.118 g/mol	logS: -3.86775	SlogP: 2.6449	Reactive groups: 0

Topological Properties
Globularity: 0.008486	Sterimol/B1: 2.37592	Sterimol/B2: 2.37642	Sterimol/B3: 4.50366
Sterimol/B4: 5.71055	Sterimol/L: 17.0895

Surface and Volume Properties
Accessible surface: 516.063	Positive charged surface: 258.266	Negative charged surface: 257.797	Volume: 241.125
Hydrophobic surface: 389.581	Hydrophilic surface: 126.482

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.