MMsINC Database Search


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

MMsINC code: MMs00452998

Type: Neutral
Formula: C₁₂H₉ClO₅

SMILES:

Clc1cc2c(OC(=O)C(C(OCC)=O)=C2O)cc1

InChI:

InChI=1/C12H9ClO5/c1-2-17-11(15)9-10(14)7-5-6(13)3-4-8(7)18-12(9)16/h3-5,14H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3737 kcal/mol

Physical Properties
Molecular Weight: 268.652 g/mol	logS: -3.92434	SlogP: 2.0912	Reactive groups: 0

Topological Properties
Globularity: 0.012511	Sterimol/B1: 2.39178	Sterimol/B2: 2.50074	Sterimol/B3: 3.45477
Sterimol/B4: 4.83908	Sterimol/L: 15.5801

Surface and Volume Properties
Accessible surface: 457.868	Positive charged surface: 241.405	Negative charged surface: 216.463	Volume: 221.5
Hydrophobic surface: 315.33	Hydrophilic surface: 142.538

Pharmacophoric Properties
Hydrogen bond donors: 1	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.