MMsINC Database Search


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

MMsINC code: MMs01552698

Type: Neutral
Formula: C₁₈H₁₃ClO₆

SMILES:

Clc1cc(C(OCC2=CC(Oc3c2ccc(OC)c3)=O)=O)c(O)cc1

InChI:

InChI=1/C18H13ClO6/c1-23-12-3-4-13-10(6-17(21)25-16(13)8-12)9-24-18(22)14-7-11(19)2-5-15(14)20/h2-8,20H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0579 kcal/mol

Physical Properties
Molecular Weight: 360.749 g/mol	logS: -5.37938	SlogP: 3.2136	Reactive groups: 0

Topological Properties
Globularity: 0.00502777	Sterimol/B1: 2.36052	Sterimol/B2: 2.40412	Sterimol/B3: 3.21664
Sterimol/B4: 7.29512	Sterimol/L: 18.4837

Surface and Volume Properties
Accessible surface: 589.155	Positive charged surface: 310.073	Negative charged surface: 279.083	Volume: 306.125
Hydrophobic surface: 434.232	Hydrophilic surface: 154.923

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.