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MMsINC code: MMs03414278

Type: Ionized
Formula: C₂₀H₁₁Cl₂O₅-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6609 kcal/mol

Physical Properties
Molecular Weight: 402.209 g/mol	logS: -6.35375	SlogP: 4.054	Reactive groups: 0

Topological Properties
Globularity: 0.244903	Sterimol/B1: 2.56803	Sterimol/B2: 3.78112	Sterimol/B3: 6.71324
Sterimol/B4: 8.11627	Sterimol/L: 14.0285

Surface and Volume Properties
Accessible surface: 573.22	Positive charged surface: 220.923	Negative charged surface: 352.298	Volume: 330.75
Hydrophobic surface: 422.816	Hydrophilic surface: 150.404

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs03414277
PUBCHEM-ZINC05847026