MMsINC Database Search


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

MMsINC code: MMs00275334

Type: Neutral
Formula: C₉H₉ClO₃

SMILES:

ClC(=O)COc1ccccc1OC

InChI:

InChI=1/C9H9ClO3/c1-12-7-4-2-3-5-8(7)13-6-9(10)11/h2-5H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5268 kcal/mol

Physical Properties
Molecular Weight: 200.621 g/mol	logS: -2.63823	SlogP: 2.1049	Reactive groups: 1

Topological Properties
Globularity: 0.0224925	Sterimol/B1: 2.37282	Sterimol/B2: 2.37822	Sterimol/B3: 2.57357
Sterimol/B4: 7.04672	Sterimol/L: 12.0075

Surface and Volume Properties
Accessible surface: 396.149	Positive charged surface: 211.563	Negative charged surface: 184.587	Volume: 178.375
Hydrophobic surface: 262.313	Hydrophilic surface: 133.836

Pharmacophoric Properties
Hydrogen bond donors: 0	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.