MMsINC Database Search


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MMsINC code: MMs00311606

Type: Neutral
Formula: C₁₉H₁₂Cl₂O₂

SMILES:

Clc1ccccc1-c1oc(cc1)\C=C\C(=O)c1ccc(Cl)cc1

InChI:

InChI=1/C19H12Cl2O2/c20-14-7-5-13(6-8-14)18(22)11-9-15-10-12-19(23-15)16-3-1-2-4-17(16)21/h1-12H/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3661 kcal/mol

Physical Properties
Molecular Weight: 343.209 g/mol	logS: -7.57884	SlogP: 6.1495	Reactive groups: 1

Topological Properties
Globularity: 0.0244844	Sterimol/B1: 2.1825	Sterimol/B2: 4.26359	Sterimol/B3: 4.98241
Sterimol/B4: 6.55297	Sterimol/L: 16.7134

Surface and Volume Properties
Accessible surface: 579.766	Positive charged surface: 233.674	Negative charged surface: 346.092	Volume: 307.75
Hydrophobic surface: 542.406	Hydrophilic surface: 37.36

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.