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NCID-ZINC01726278

MMsINC code: MMs02349981

Type: Neutral
Formula: C₇H₃Cl₃O₂

SMILES:

Clc1cc(Cl)c(Cl)cc1C(O)=O

InChI:

InChI=1/C7H3Cl3O2/c8-4-2-6(10)5(9)1-3(4)7(11)12/h1-2H,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2963 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 225.458 g/mol	logS: -3.55715	SlogP: 3.345	Reactive groups: 0

Topological Properties
Globularity: 3.30513e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09819	Sterimol/B3: 3.62871
Sterimol/B4: 5.99999	Sterimol/L: 11.0126

Surface and Volume Properties
Accessible surface: 351.058	Positive charged surface: 103.141	Negative charged surface: 247.917	Volume: 163.5
Hydrophobic surface: 265.488	Hydrophilic surface: 85.57

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02349982
NCID-ZINC01726278