MMsINC Database Search


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

MMsINC code: MMs00722406

Type: Neutral
Formula: C₉H₉Cl₂NO₂

SMILES:

Clc1cccc(Cl)c1C(=O)NCCO

InChI:

InChI=1/C9H9Cl2NO2/c10-6-2-1-3-7(11)8(6)9(14)12-4-5-13/h1-3,13H,4-5H2,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4861 kcal/mol

Physical Properties
Molecular Weight: 234.082 g/mol	logS: -2.79705	SlogP: 1.7155	Reactive groups: 0

Topological Properties
Globularity: 0.099427	Sterimol/B1: 2.52929	Sterimol/B2: 4.39541	Sterimol/B3: 4.40032
Sterimol/B4: 5.01437	Sterimol/L: 12.3562

Surface and Volume Properties
Accessible surface: 414.012	Positive charged surface: 204.525	Negative charged surface: 209.487	Volume: 193.375
Hydrophobic surface: 329.354	Hydrophilic surface: 84.658

Pharmacophoric Properties
Hydrogen bond donors: 2	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.