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MMsINC code: MMs01552804

Type: Neutral
Formula: C₁₆H₁₃Cl₂NO₅

SMILES:

Clc1cc(C(OCC(=O)Nc2cc(Cl)ccc2OC)=O)c(O)cc1

InChI:

InChI=1/C16H13Cl2NO5/c1-23-14-5-3-10(18)7-12(14)19-15(21)8-24-16(22)11-6-9(17)2-4-13(11)20/h2-7,20H,8H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2323 kcal/mol

Physical Properties
Molecular Weight: 370.188 g/mol	logS: -4.92005	SlogP: 3.5031	Reactive groups: 0

Topological Properties
Globularity: 0.0166754	Sterimol/B1: 2.36963	Sterimol/B2: 2.55487	Sterimol/B3: 3.62316
Sterimol/B4: 8.15886	Sterimol/L: 16.9381

Surface and Volume Properties
Accessible surface: 606.321	Positive charged surface: 318.495	Negative charged surface: 287.825	Volume: 308
Hydrophobic surface: 483.585	Hydrophilic surface: 122.736

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.