MMsINC Database Search


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MMsINC code: MMs00311601

Type: Neutral
Formula: C₁₉H₁₁Cl₃O₂

SMILES:

Clc1cc(ccc1Cl)-c1oc(cc1)\C=C\C(=O)c1ccc(Cl)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9633 kcal/mol

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

Topological Properties
Globularity: 3.17435e-07	Sterimol/B1: 2.09778	Sterimol/B2: 2.10228	Sterimol/B3: 5.04634
Sterimol/B4: 5.95181	Sterimol/L: 18.4599

Surface and Volume Properties
Accessible surface: 609.88	Positive charged surface: 209.711	Negative charged surface: 400.169	Volume: 323.375
Hydrophobic surface: 573.591	Hydrophilic surface: 36.289

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.