MMsINC Database Search


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MMsINC code: MMs00714015

Type: Neutral
Formula: C₁₀H₈Cl₂O₂

SMILES:

Clc1cc(cc(Cl)c1OCC=C)C=O

InChI:

InChI=1/C10H8Cl2O2/c1-2-3-14-10-8(11)4-7(6-13)5-9(10)12/h2,4-6H,1,3H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2081 kcal/mol

Physical Properties
Molecular Weight: 231.078 g/mol	logS: -3.40618	SlogP: 3.3707	Reactive groups: 1

Topological Properties
Globularity: 0.0314842	Sterimol/B1: 2.22659	Sterimol/B2: 3.13919	Sterimol/B3: 4.16752
Sterimol/B4: 5.30172	Sterimol/L: 13.6312

Surface and Volume Properties
Accessible surface: 411.781	Positive charged surface: 178.81	Negative charged surface: 232.971	Volume: 198.125
Hydrophobic surface: 287.184	Hydrophilic surface: 124.597

Pharmacophoric Properties
Hydrogen bond donors: 0	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.