MMsINC Database Search


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MMsINC code: MMs00661790

Type: Neutral
Formula: C₁₆H₁₂BrClO₄

SMILES:

Brc1cc(Cl)c(OCC(Oc2ccc(cc2)C(=O)C)=O)cc1

InChI:

InChI=1/C16H12BrClO4/c1-10(19)11-2-5-13(6-3-11)22-16(20)9-21-15-7-4-12(17)8-14(15)18/h2-8H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6875 kcal/mol

Physical Properties
Molecular Weight: 383.625 g/mol	logS: -5.71271	SlogP: 4.2895	Reactive groups: 0

Topological Properties
Globularity: 0.0354568	Sterimol/B1: 2.64924	Sterimol/B2: 3.54656	Sterimol/B3: 4.22347
Sterimol/B4: 4.76954	Sterimol/L: 19.8395

Surface and Volume Properties
Accessible surface: 584.797	Positive charged surface: 242.056	Negative charged surface: 342.742	Volume: 300.75
Hydrophobic surface: 505.678	Hydrophilic surface: 79.119

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.