MMsINC Database Search


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MMsINC code: MMs00311759

Type: Neutral
Formula: C₁₉H₁₁Cl₃O₂

SMILES:

Clc1ccc(Cl)cc1-c1oc(cc1)\C=C\C(=O)c1ccc(Cl)cc1

InChI:

InChI=1/C19H11Cl3O2/c20-13-3-1-12(2-4-13)18(23)9-6-15-7-10-19(24-15)16-11-14(21)5-8-17(16)22/h1-11H/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9297 kcal/mol

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

Topological Properties
Globularity: 0.0262818	Sterimol/B1: 3.87819	Sterimol/B2: 3.90271	Sterimol/B3: 5.0601
Sterimol/B4: 6.12997	Sterimol/L: 16.7134

Surface and Volume Properties
Accessible surface: 613.297	Positive charged surface: 219.988	Negative charged surface: 393.308	Volume: 322.625
Hydrophobic surface: 576.379	Hydrophilic surface: 36.918

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.