MMsINC Database Search


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MMsINC code: MMs00054078

Type: Neutral
Formula: C₂₁H₁₀Cl₆O₄

SMILES:

Clc1cc(Cl)cc(Cl)c1OC(=O)C(C(Oc1c(Cl)cc(Cl)cc1Cl)=O)c1ccccc1

InChI:

InChI=1/C21H10Cl6O4/c22-11-6-13(24)18(14(25)7-11)30-20(28)17(10-4-2-1-3-5-10)21(29)31-19-15(26)8-12(23)9-16(19)27/h1-9,17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9609 kcal/mol

Physical Properties
Molecular Weight: 539.025 g/mol	logS: -9.98121	SlogP: 7.9018	Reactive groups: 0

Topological Properties
Globularity: 0.138899	Sterimol/B1: 2.52584	Sterimol/B2: 3.7618	Sterimol/B3: 4.6102
Sterimol/B4: 9.21036	Sterimol/L: 18.1948

Surface and Volume Properties
Accessible surface: 694.241	Positive charged surface: 203.274	Negative charged surface: 490.967	Volume: 411.125
Hydrophobic surface: 659.497	Hydrophilic surface: 34.744

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.