MMsINC Database Search


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MMsINC code: MMs02903827

Type: Neutral
Formula: C₁₁H₅Cl₃O₂

SMILES:

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

InChI:

InChI=1/C11H5Cl3O2/c12-6-1-2-8(13)7(5-6)9-3-4-10(16-9)11(14)15/h1-5H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.539 kcal/mol

Physical Properties
Molecular Weight: 275.518 g/mol	logS: -6.12636	SlogP: 4.6324	Reactive groups: 1

Topological Properties
Globularity: 0.0466072	Sterimol/B1: 2.93743	Sterimol/B2: 2.99355	Sterimol/B3: 4.29626
Sterimol/B4: 4.58306	Sterimol/L: 13.6971

Surface and Volume Properties
Accessible surface: 438.453	Positive charged surface: 124.485	Negative charged surface: 313.968	Volume: 212.875
Hydrophobic surface: 316.602	Hydrophilic surface: 121.851

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.