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MMsINC code: MMs03414277

Type: Neutral
Formula: C₂₀H₁₂Cl₂O₅

SMILES:

Clc1cc2Oc3c(cc(O)c(Cl)c3)C(c2cc1O)c1ccccc1C(O)=O

InChI:

InChI=1/C20H12Cl2O5/c21-13-7-17-11(5-15(13)23)19(9-3-1-2-4-10(9)20(25)26)12-6-16(24)14(22)8-18(12)27-17/h1-8,19,23-24H,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.585 kcal/mol

Physical Properties
Molecular Weight: 403.217 g/mol	logS: -6.0933	SlogP: 5.3887	Reactive groups: 0

Topological Properties
Globularity: 0.329872	Sterimol/B1: 2.53354	Sterimol/B2: 4.12065	Sterimol/B3: 6.94153
Sterimol/B4: 7.66508	Sterimol/L: 13.9794

Surface and Volume Properties
Accessible surface: 587.061	Positive charged surface: 260.331	Negative charged surface: 326.731	Volume: 329.875
Hydrophobic surface: 420.481	Hydrophilic surface: 166.58

Pharmacophoric Properties
Hydrogen bond donors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03414278
PUBCHEM-ZINC05847026