MMsINC Database Search


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MMsINC code: MMs00701102

Type: Neutral
Formula: C₁₁H₇Cl₅O₃

SMILES:

Clc1cc(Cl)ccc1OCC(OCC(Cl)=C(Cl)Cl)=O

InChI:

InChI=1/C11H7Cl5O3/c12-6-1-2-9(7(13)3-6)18-5-10(17)19-4-8(14)11(15)16/h1-3H,4-5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2792 kcal/mol

Physical Properties
Molecular Weight: 364.439 g/mol	logS: -6.30073	SlogP: 5.0187	Reactive groups: 1

Topological Properties
Globularity: 0.0286516	Sterimol/B1: 2.54682	Sterimol/B2: 3.84285	Sterimol/B3: 3.88398
Sterimol/B4: 6.47686	Sterimol/L: 17.6934

Surface and Volume Properties
Accessible surface: 548.54	Positive charged surface: 153.986	Negative charged surface: 394.554	Volume: 267.5
Hydrophobic surface: 492.521	Hydrophilic surface: 56.019

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: 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.