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MMsINC code: MMs02441361

Type: Neutral
Formula: C₈H₆Cl₂O₃

SMILES:

Clc1ccc(Cl)cc1OCC(O)=O

InChI:

InChI=1/C8H6Cl2O3/c9-5-1-2-6(10)7(3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4998 kcal/mol

Physical Properties
Molecular Weight: 221.039 g/mol	logS: -2.89968	SlogP: 2.4568	Reactive groups: 0

Topological Properties
Globularity: 0.0114131	Sterimol/B1: 2.37296	Sterimol/B2: 2.37615	Sterimol/B3: 4.7008
Sterimol/B4: 5.41222	Sterimol/L: 12.1092

Surface and Volume Properties
Accessible surface: 386.857	Positive charged surface: 154.931	Negative charged surface: 231.926	Volume: 173.625
Hydrophobic surface: 280.443	Hydrophilic surface: 106.414

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02441362
NCID-ZINC05105069