MMsINC Database Search


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

MMsINC code: MMs00525839

Type: Neutral
Formula: C₁₂H₁₃ClO₄

SMILES:

Clc1cc(cc(OCC)c1OC(=O)CC)C=O

InChI:

InChI=1/C12H13ClO4/c1-3-11(15)17-12-9(13)5-8(7-14)6-10(12)16-4-2/h5-7H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3734 kcal/mol

Physical Properties
Molecular Weight: 256.685 g/mol	logS: -3.05816	SlogP: 2.8666	Reactive groups: 1

Topological Properties
Globularity: 0.0692066	Sterimol/B1: 2.17089	Sterimol/B2: 3.89962	Sterimol/B3: 5.1975
Sterimol/B4: 6.47427	Sterimol/L: 13.1727

Surface and Volume Properties
Accessible surface: 477.479	Positive charged surface: 282.496	Negative charged surface: 194.983	Volume: 230.375
Hydrophobic surface: 341.578	Hydrophilic surface: 135.901

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.