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MMsINC code: MMs03164628

Type: Neutral
Formula: C₁₇H₁₄Cl₂O₄

SMILES:

Clc1cc(Cl)ccc1C(OCC(=O)c1ccc(OCC)cc1)=O

InChI:

InChI=1/C17H14Cl2O4/c1-2-22-13-6-3-11(4-7-13)16(20)10-23-17(21)14-8-5-12(18)9-15(14)19/h3-9H,2,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7461 kcal/mol

Physical Properties
Molecular Weight: 353.201 g/mol	logS: -5.71203	SlogP: 4.4318	Reactive groups: 0

Topological Properties
Globularity: 0.00499683	Sterimol/B1: 2.37518	Sterimol/B2: 2.37595	Sterimol/B3: 4.44424
Sterimol/B4: 5.25471	Sterimol/L: 20.6557

Surface and Volume Properties
Accessible surface: 604.003	Positive charged surface: 292.668	Negative charged surface: 311.336	Volume: 306.875
Hydrophobic surface: 508.264	Hydrophilic surface: 95.739

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.