MMsINC Database Search


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MMsINC code: MMs01711787

Type: Neutral
Formula: C₁₉H₁₁Cl₃O₂

SMILES:

Clc1ccc(Cl)cc1C(=O)\C=C\c1oc(cc1)-c1cc(Cl)ccc1

InChI:

InChI=1/C19H11Cl3O2/c20-13-3-1-2-12(10-13)19-9-6-15(24-19)5-8-18(23)16-11-14(21)4-7-17(16)22/h1-11H/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1098 kcal/mol

Physical Properties
Molecular Weight: 377.654 g/mol	logS: -8.31313	SlogP: 6.8029	Reactive groups: 1

Topological Properties
Globularity: 3.22548e-07	Sterimol/B1: 2.09868	Sterimol/B2: 2.10119	Sterimol/B3: 3.35863
Sterimol/B4: 7.97883	Sterimol/L: 18.3619

Surface and Volume Properties
Accessible surface: 605.634	Positive charged surface: 211.867	Negative charged surface: 393.767	Volume: 326.625
Hydrophobic surface: 578.118	Hydrophilic surface: 27.516

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.