MMsINC Database Search


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

MMsINC code: MMs03297653

Type: Neutral
Formula: C₁₂H₁₃Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1\C=C\C(=O)NCCOC

InChI:

InChI=1/C12H13Cl2NO2/c1-17-7-6-15-12(16)5-3-9-2-4-10(13)8-11(9)14/h2-5,8H,6-7H2,1H3,(H,15,16)/b5-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3684 kcal/mol

Physical Properties
Molecular Weight: 274.147 g/mol	logS: -3.64805	SlogP: 2.7692	Reactive groups: 0

Topological Properties
Globularity: 0.0164507	Sterimol/B1: 2.34763	Sterimol/B2: 2.77261	Sterimol/B3: 3.38686
Sterimol/B4: 6.28091	Sterimol/L: 16.7891

Surface and Volume Properties
Accessible surface: 509.579	Positive charged surface: 272.649	Negative charged surface: 236.93	Volume: 246.125
Hydrophobic surface: 451.158	Hydrophilic surface: 58.421

Pharmacophoric Properties
Hydrogen bond donors: 1	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.