MMsINC Database Search


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MMsINC code: MMs00003429

Type: Neutral
Formula: C₈H₆Cl₂O₃

SMILES:

Clc1c(OCC(O)=O)cccc1Cl

InChI:

InChI=1/C8H6Cl2O3/c9-5-2-1-3-6(8(5)10)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)=42.7726 kcal/mol

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

Topological Properties
Globularity: 0.0112002	Sterimol/B1: 2.37462	Sterimol/B2: 2.3755	Sterimol/B3: 2.53861
Sterimol/B4: 6.44197	Sterimol/L: 12.5887

Surface and Volume Properties
Accessible surface: 383.264	Positive charged surface: 157.673	Negative charged surface: 225.591	Volume: 173.625
Hydrophobic surface: 277.171	Hydrophilic surface: 106.093

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

MMs00003430
ACROSORGANICS-ZINC00057142