MMsINC Database Search


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MMsINC code: MMs00677410

Type: Neutral
Formula: C₁₆H₁₀Cl₄O₄

SMILES:

Clc1cc(Cl)ccc1OCC(OCC(=O)c1cc(Cl)c(Cl)cc1)=O

InChI:

InChI=1/C16H10Cl4O4/c17-10-2-4-15(13(20)6-10)23-8-16(22)24-7-14(21)9-1-3-11(18)12(19)5-9/h1-6H,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0493 kcal/mol

Physical Properties
Molecular Weight: 408.064 g/mol	logS: -6.87984	SlogP: 5.1051	Reactive groups: 1

Topological Properties
Globularity: 0.00372626	Sterimol/B1: 2.37286	Sterimol/B2: 2.37755	Sterimol/B3: 2.53309
Sterimol/B4: 6.5257	Sterimol/L: 21.2905

Surface and Volume Properties
Accessible surface: 622.288	Positive charged surface: 215.349	Negative charged surface: 406.938	Volume: 322.375
Hydrophobic surface: 541.684	Hydrophilic surface: 80.604

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.