MMsINC Database Search


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

MMsINC code: MMs00673337

Type: Neutral
Formula: C₁₉H₁₅ClO₆

SMILES:

Clc1ccc(OC=2C(=O)c3c(OC=2C)cc(OCC(OC)=O)cc3)cc1

InChI:

InChI=1/C19H15ClO6/c1-11-19(26-13-5-3-12(20)4-6-13)18(22)15-8-7-14(9-16(15)25-11)24-10-17(21)23-2/h3-9H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.726 kcal/mol

Physical Properties
Molecular Weight: 374.776 g/mol	logS: -5.79953	SlogP: 3.7774	Reactive groups: 1

Topological Properties
Globularity: 0.0478184	Sterimol/B1: 2.45735	Sterimol/B2: 4.03015	Sterimol/B3: 4.09176
Sterimol/B4: 7.27048	Sterimol/L: 20.0497

Surface and Volume Properties
Accessible surface: 622.964	Positive charged surface: 343.94	Negative charged surface: 279.024	Volume: 324.375
Hydrophobic surface: 534.471	Hydrophilic surface: 88.493

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.