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MMsINC code: MMs03492770

Type: Tautomer
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/h2-8,13,17H,1H3/t13-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.052 kcal/mol

Physical Properties
Molecular Weight: 379.195 g/mol	logS: -5.62149	SlogP: 3.7636	Reactive groups: 0

Topological Properties
Globularity: 0.147625	Sterimol/B1: 3.80459	Sterimol/B2: 4.53364	Sterimol/B3: 5.04428
Sterimol/B4: 5.94569	Sterimol/L: 14.4285

Surface and Volume Properties
Accessible surface: 529.83	Positive charged surface: 255.561	Negative charged surface: 274.268	Volume: 309.875
Hydrophobic surface: 390.889	Hydrophilic surface: 138.941

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

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:

MMs03492769
PUBCHEM-ZINC06016647