MMsINC Database Search


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MMsINC code: MMs03537196

Type: Neutral
Formula: C₁₂H₅Cl₅O₂

SMILES:

Clc1c(cc(Cl)c(O)c1Cl)-c1cc(Cl)c(O)c(Cl)c1

InChI:

InChI=1/C12H5Cl5O2/c13-6-1-4(2-7(14)11(6)18)5-3-8(15)12(19)10(17)9(5)16/h1-3,18-19H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.272 kcal/mol

Physical Properties
Molecular Weight: 358.435 g/mol	logS: -6.75881	SlogP: 6.0318	Reactive groups: 0

Topological Properties
Globularity: 0.0531969	Sterimol/B1: 2.77628	Sterimol/B2: 3.45102	Sterimol/B3: 3.88256
Sterimol/B4: 5.60254	Sterimol/L: 13.2973

Surface and Volume Properties
Accessible surface: 492.346	Positive charged surface: 129.164	Negative charged surface: 359.209	Volume: 258.5
Hydrophobic surface: 411.857	Hydrophilic surface: 80.489

Pharmacophoric Properties
Hydrogen bond donors: 2	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.