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MMsINC code: MMs03625624

Type: Neutral
Formula: C₁₆H₁₃BrO₅

SMILES:

Brc1cc(C(O)=O)c(OCc2cc(ccc2OC)C=O)cc1

InChI:

InChI=1/C16H13BrO5/c1-21-14-4-2-10(8-18)6-11(14)9-22-15-5-3-12(17)7-13(15)16(19)20/h2-8H,9H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1384 kcal/mol

Physical Properties
Molecular Weight: 365.179 g/mol	logS: -4.31944	SlogP: 3.8138	Reactive groups: 1

Topological Properties
Globularity: 0.00769715	Sterimol/B1: 2.37437	Sterimol/B2: 2.37699	Sterimol/B3: 2.56226
Sterimol/B4: 8.59135	Sterimol/L: 15.0489

Surface and Volume Properties
Accessible surface: 560.553	Positive charged surface: 308.485	Negative charged surface: 252.068	Volume: 290.75
Hydrophobic surface: 408.663	Hydrophilic surface: 151.89

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs03625625
PUBCHEM-ZINC06230699