MMsINC Database Search


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

MMsINC code: MMs02992562

Type: Neutral
Formula: C₁₁H₁₃Cl₂NO₃

SMILES:

Clc1cc(Cl)ccc1OCC(=O)NCCOC

InChI:

InChI=1/C11H13Cl2NO3/c1-16-5-4-14-11(15)7-17-10-3-2-8(12)6-9(10)13/h2-3,6H,4-5,7H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4789 kcal/mol

Physical Properties
Molecular Weight: 278.135 g/mol	logS: -3.21905	SlogP: 2.1348	Reactive groups: 0

Topological Properties
Globularity: 0.0195366	Sterimol/B1: 2.33434	Sterimol/B2: 2.75789	Sterimol/B3: 3.37386
Sterimol/B4: 6.26934	Sterimol/L: 16.9646

Surface and Volume Properties
Accessible surface: 515.333	Positive charged surface: 298.587	Negative charged surface: 216.746	Volume: 241.5
Hydrophobic surface: 454.214	Hydrophilic surface: 61.119

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.