MMsINC Database Search


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

MMsINC code: MMs00046773

Type: Neutral
Formula: C₁₃H₁₇ClO₃

SMILES:

Clc1ccc(OC(C(OC(C)C)=O)(C)C)cc1

InChI:

InChI=1/C13H17ClO3/c1-9(2)16-12(15)13(3,4)17-11-7-5-10(14)6-8-11/h5-9H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8424 kcal/mol

Physical Properties
Molecular Weight: 256.729 g/mol	logS: -3.88656	SlogP: 3.449	Reactive groups: 0

Topological Properties
Globularity: 0.163684	Sterimol/B1: 2.28309	Sterimol/B2: 4.59785	Sterimol/B3: 5.09873
Sterimol/B4: 5.73999	Sterimol/L: 12.6588

Surface and Volume Properties
Accessible surface: 483.964	Positive charged surface: 269.367	Negative charged surface: 214.597	Volume: 244.5
Hydrophobic surface: 389.15	Hydrophilic surface: 94.814

Pharmacophoric Properties
Hydrogen bond donors: 0	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.