MMsINC Database Search


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MMsINC code: MMs02886358

Type: Neutral
Formula: C₁₂H₅Cl₅O

SMILES:

Clc1cc(O)cc(Cl)c1-c1c(Cl)cc(Cl)cc1Cl

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8954 kcal/mol

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

Topological Properties
Globularity: 0.155532	Sterimol/B1: 3.55342	Sterimol/B2: 4.56698	Sterimol/B3: 4.93093
Sterimol/B4: 5.94462	Sterimol/L: 13.9393

Surface and Volume Properties
Accessible surface: 470.21	Positive charged surface: 113.72	Negative charged surface: 356.49	Volume: 250.875
Hydrophobic surface: 418.208	Hydrophilic surface: 52.002

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.