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MMsINC code: MMs00297261

Type: Neutral
Formula: C₁₈H₁₃ClO₆

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6133 kcal/mol

Physical Properties
Molecular Weight: 360.749 g/mol	logS: -5.3872	SlogP: 3.689	Reactive groups: 1

Topological Properties
Globularity: 0.0594108	Sterimol/B1: 2.45432	Sterimol/B2: 3.91747	Sterimol/B3: 4.05763
Sterimol/B4: 7.14692	Sterimol/L: 18.7101

Surface and Volume Properties
Accessible surface: 585.034	Positive charged surface: 286.28	Negative charged surface: 298.754	Volume: 307
Hydrophobic surface: 440.226	Hydrophilic surface: 144.808

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules

MMs00297262
ASINEX-ZINC04026452