MMsINC Database Search


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MMsINC code: MMs03538046

Type: Neutral
Formula: C₁₂H₅Cl₅O₂

SMILES:

Clc1c(O)c(Oc2ccc(Cl)cc2Cl)cc(Cl)c1Cl

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.063 kcal/mol

Physical Properties
Molecular Weight: 358.435 g/mol	logS: -6.47709	SlogP: 6.4515	Reactive groups: 0

Topological Properties
Globularity: 0.17037	Sterimol/B1: 3.13605	Sterimol/B2: 3.30645	Sterimol/B3: 5.2849
Sterimol/B4: 5.44908	Sterimol/L: 14.113

Surface and Volume Properties
Accessible surface: 506.815	Positive charged surface: 126.328	Negative charged surface: 380.487	Volume: 259
Hydrophobic surface: 468.123	Hydrophilic surface: 38.692

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.