MMsINC Database Search


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MMsINC code: MMs03537825

Type: Neutral
Formula: C₁₂H₅Cl₅O

SMILES:

Clc1c(ccc(O)c1Cl)-c1ccc(Cl)c(Cl)c1Cl

InChI:

InChI=1/C12H5Cl5O/c13-7-3-1-5(9(14)11(7)16)6-2-4-8(18)12(17)10(6)15/h1-4,18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9217 kcal/mol

Physical Properties
Molecular Weight: 342.436 g/mol	logS: -7.12076	SlogP: 6.3262	Reactive groups: 0

Topological Properties
Globularity: 0.0897597	Sterimol/B1: 2.291	Sterimol/B2: 2.85271	Sterimol/B3: 4.18996
Sterimol/B4: 5.41099	Sterimol/L: 13.9429

Surface and Volume Properties
Accessible surface: 470.85	Positive charged surface: 133.135	Negative charged surface: 336.864	Volume: 251.625
Hydrophobic surface: 425.068	Hydrophilic surface: 45.782

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.