MMsINC Database Search


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MMsINC code: MMs02091613

Type: Neutral
Formula: C₈H₆Cl₂O₂

SMILES:

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

InChI:

InChI=1/C8H6Cl2O2/c1-4(11)5-2-6(9)8(12)7(10)3-5/h2-3,12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.161 kcal/mol

Physical Properties
Molecular Weight: 205.04 g/mol	logS: -2.80378	SlogP: 2.9016	Reactive groups: 0

Topological Properties
Globularity: 0.021877	Sterimol/B1: 2.03703	Sterimol/B2: 2.50707	Sterimol/B3: 4.61572
Sterimol/B4: 4.73637	Sterimol/L: 10.6177

Surface and Volume Properties
Accessible surface: 360.886	Positive charged surface: 136.868	Negative charged surface: 224.018	Volume: 164.375
Hydrophobic surface: 279.543	Hydrophilic surface: 81.343

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.