MMsINC Database Search


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MMsINC code: MMs00633374

Type: Neutral
Formula: C₈H₆Cl₂O₃

SMILES:

Clc1cc(Cl)cc(C(OC)=O)c1O

InChI:

InChI=1/C8H6Cl2O3/c1-13-8(12)5-2-4(9)3-6(10)7(5)11/h2-3,11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5844 kcal/mol

Physical Properties
Molecular Weight: 221.039 g/mol	logS: -2.87324	SlogP: 2.4856	Reactive groups: 0

Topological Properties
Globularity: 0.0174735	Sterimol/B1: 2.34056	Sterimol/B2: 2.40687	Sterimol/B3: 4.43656
Sterimol/B4: 4.96096	Sterimol/L: 11.3494

Surface and Volume Properties
Accessible surface: 388.829	Positive charged surface: 186.748	Negative charged surface: 202.081	Volume: 173.875
Hydrophobic surface: 314.638	Hydrophilic surface: 74.191

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.