MMsINC Database Search


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MMsINC code: MMs00692137

Type: Neutral
Formula: C₁₄H₉BrCl₂O₃

SMILES:

Brc1ccc(OC(=O)COc2ccc(Cl)cc2Cl)cc1

InChI:

InChI=1/C14H9BrCl2O3/c15-9-1-4-11(5-2-9)20-14(18)8-19-13-6-3-10(16)7-12(13)17/h1-7H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2734 kcal/mol

Physical Properties
Molecular Weight: 376.033 g/mol	logS: -6.13473	SlogP: 4.7403	Reactive groups: 0

Topological Properties
Globularity: 0.0408256	Sterimol/B1: 2.24926	Sterimol/B2: 3.90459	Sterimol/B3: 4.28635
Sterimol/B4: 4.44595	Sterimol/L: 18.9093

Surface and Volume Properties
Accessible surface: 557.352	Positive charged surface: 192.953	Negative charged surface: 364.399	Volume: 281.375
Hydrophobic surface: 518.821	Hydrophilic surface: 38.531

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.