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MMsINC code: MMs03546582

Type: Neutral
Formula: C₁₈H₁₀Cl₂O₆

SMILES:

Clc1c(Cl)c(OCC(O)=O)ccc1C(=O)C=1Oc2c(cccc2)C(=O)C=1

InChI:

InChI=1/C18H10Cl2O6/c19-16-10(5-6-13(17(16)20)25-8-15(22)23)18(24)14-7-11(21)9-3-1-2-4-12(9)26-14/h1-7H,8H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.219 kcal/mol

Physical Properties
Molecular Weight: 393.178 g/mol	logS: -6.39464	SlogP: 3.7987	Reactive groups: 1

Topological Properties
Globularity: 0.00587195	Sterimol/B1: 2.40416	Sterimol/B2: 2.66675	Sterimol/B3: 2.96895
Sterimol/B4: 8.95793	Sterimol/L: 16.2244

Surface and Volume Properties
Accessible surface: 583.481	Positive charged surface: 258.909	Negative charged surface: 324.571	Volume: 313.5
Hydrophobic surface: 407.023	Hydrophilic surface: 176.458

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs03546583
PUBCHEM-ZINC06117568