MMsINC Database Search


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

MMsINC code: MMs01657245

Type: Neutral
Formula: C₁₉H₁₉ClO₇

SMILES:

Clc1cc(cc(OC)c1OC)C(OCC(=O)c1cc(OC)ccc1OC)=O

InChI:

InChI=1/C19H19ClO7/c1-23-12-5-6-16(24-2)13(9-12)15(21)10-27-19(22)11-7-14(20)18(26-4)17(8-11)25-3/h5-9H,10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.732 kcal/mol

Physical Properties
Molecular Weight: 394.807 g/mol	logS: -4.80167	SlogP: 3.4141	Reactive groups: 0

Topological Properties
Globularity: 0.0106739	Sterimol/B1: 2.55878	Sterimol/B2: 2.60293	Sterimol/B3: 2.83132
Sterimol/B4: 8.97823	Sterimol/L: 18.7117

Surface and Volume Properties
Accessible surface: 667.063	Positive charged surface: 470.314	Negative charged surface: 196.749	Volume: 350.75
Hydrophobic surface: 572.165	Hydrophilic surface: 94.898

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.