MMsINC Database Search


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MMsINC code: MMs00005426

Type: Neutral
Formula: C₈H₆Cl₂O₂

SMILES:

Clc1cc(Cl)ccc1CC(O)=O

InChI:

InChI=1/C8H6Cl2O2/c9-6-2-1-5(3-8(11)12)7(10)4-6/h1-2,4H,3H2,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.3795 kcal/mol

Physical Properties
Molecular Weight: 205.04 g/mol	logS: -2.88433	SlogP: 2.62047	Reactive groups: 0

Topological Properties
Globularity: 0.101937	Sterimol/B1: 2.56967	Sterimol/B2: 3.13492	Sterimol/B3: 3.14478
Sterimol/B4: 5.74913	Sterimol/L: 11.8407

Surface and Volume Properties
Accessible surface: 360.566	Positive charged surface: 142.698	Negative charged surface: 217.868	Volume: 164.75
Hydrophobic surface: 270.492	Hydrophilic surface: 90.074

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

MMs00005427
ACROSORGANICS-ZINC00156490