MMsINC Database Search


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

MMsINC code: MMs00853913

Type: Neutral
Formula: C₁₃H₁₁ClO₄

SMILES:

Clc1ccccc1OCc1oc(cc1)C(OC)=O

InChI:

InChI=1/C13H11ClO4/c1-16-13(15)12-7-6-9(18-12)8-17-11-5-3-2-4-10(11)14/h2-7H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7796 kcal/mol

Physical Properties
Molecular Weight: 266.68 g/mol	logS: -4.22367	SlogP: 3.565	Reactive groups: 0

Topological Properties
Globularity: 0.0704995	Sterimol/B1: 2.46467	Sterimol/B2: 3.1709	Sterimol/B3: 5.21978
Sterimol/B4: 6.17094	Sterimol/L: 15.789

Surface and Volume Properties
Accessible surface: 497.491	Positive charged surface: 273.108	Negative charged surface: 224.383	Volume: 235.375
Hydrophobic surface: 432.941	Hydrophilic surface: 64.55

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.