MMsINC Database Search


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MMsINC code: MMs01073066

Type: Neutral
Formula: C₈H₆Cl₂O₃

SMILES:

Clc1cccc(Cl)c1OCC(O)=O

InChI:

InChI=1/C8H6Cl2O3/c9-5-2-1-3-6(10)8(5)13-4-7(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)=41.4833 kcal/mol

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

Topological Properties
Globularity: 0.0443314	Sterimol/B1: 2.27672	Sterimol/B2: 3.2943	Sterimol/B3: 4.74898
Sterimol/B4: 4.75045	Sterimol/L: 12.1183

Surface and Volume Properties
Accessible surface: 381.72	Positive charged surface: 152.411	Negative charged surface: 229.309	Volume: 173.125
Hydrophobic surface: 274.682	Hydrophilic surface: 107.038

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

MMs01073067
CHEMSTAR-ZINC00123600