MMsINC Database Search


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MMsINC code: MMs00285596

Type: Neutral
Formula: C₂₁H₁₃BrO₄

SMILES:

Brc1cc2c(cc1)c(-c1c3c(cc(C(O)=O)c1O)cccc3)c(O)cc2

InChI:

InChI=1/C21H13BrO4/c22-13-6-7-15-12(9-13)5-8-17(23)18(15)19-14-4-2-1-3-11(14)10-16(20(19)24)21(25)26/h1-10,23-24H,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.599 kcal/mol

Physical Properties
Molecular Weight: 409.235 g/mol	logS: -7.90291	SlogP: 5.5319	Reactive groups: 0

Topological Properties
Globularity: 0.297058	Sterimol/B1: 2.49313	Sterimol/B2: 5.12486	Sterimol/B3: 5.48446
Sterimol/B4: 8.8553	Sterimol/L: 13.7531

Surface and Volume Properties
Accessible surface: 577.686	Positive charged surface: 261.719	Negative charged surface: 304.035	Volume: 332.5
Hydrophobic surface: 420.632	Hydrophilic surface: 157.054

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs00285597
ASINEX-ZINC03087207