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MMsINC code: MMs03492769

Type: Neutral
Formula: C₁₈H₁₂Cl₂O₅

SMILES:

Clc1c(cccc1Cl)C1OC(=O)C(O)=C1C(=O)c1ccc(OC)cc1

InChI:

InChI=1/C18H12Cl2O5/c1-24-10-7-5-9(6-8-10)15(21)13-16(22)18(23)25-17(13)11-3-2-4-12(19)14(11)20/h2-8,17,22H,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.148 kcal/mol

Physical Properties
Molecular Weight: 379.195 g/mol	logS: -5.72315	SlogP: 4.3904	Reactive groups: 1

Topological Properties
Globularity: 0.140602	Sterimol/B1: 2.19129	Sterimol/B2: 5.68189	Sterimol/B3: 5.92377
Sterimol/B4: 6.17479	Sterimol/L: 15.2372

Surface and Volume Properties
Accessible surface: 550.761	Positive charged surface: 269.797	Negative charged surface: 280.964	Volume: 315
Hydrophobic surface: 406.916	Hydrophilic surface: 143.845

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03492770
PUBCHEM-ZINC06016647