MMsINC Database Search


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MMsINC code: MMs01593187

Type: Neutral
Formula: C₁₆H₁₂Cl₂O₃

SMILES:

Clc1cc(Cl)ccc1\C=C\C(=O)c1cc(OC)c(O)cc1

InChI:

InChI=1/C16H12Cl2O3/c1-21-16-8-11(4-7-15(16)20)14(19)6-3-10-2-5-12(17)9-13(10)18/h2-9,20H,1H3/b6-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7854 kcal/mol

Physical Properties
Molecular Weight: 323.175 g/mol	logS: -5.12052	SlogP: 4.6037	Reactive groups: 1

Topological Properties
Globularity: 0.0040204	Sterimol/B1: 2.3622	Sterimol/B2: 2.38763	Sterimol/B3: 3.41431
Sterimol/B4: 6.45804	Sterimol/L: 17.4035

Surface and Volume Properties
Accessible surface: 550.474	Positive charged surface: 251.479	Negative charged surface: 298.996	Volume: 282.25
Hydrophobic surface: 456.851	Hydrophilic surface: 93.623

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