MMsINC Database Search


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MMsINC code: MMs00285597

Type: Ionized
Formula: C₂₁H₁₂BrO₄-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9853 kcal/mol

Physical Properties
Molecular Weight: 408.227 g/mol	logS: -8.16336	SlogP: 4.1972	Reactive groups: 0

Topological Properties
Globularity: 0.280365	Sterimol/B1: 2.39931	Sterimol/B2: 4.12996	Sterimol/B3: 5.77513
Sterimol/B4: 8.76447	Sterimol/L: 13.834

Surface and Volume Properties
Accessible surface: 565.22	Positive charged surface: 214.69	Negative charged surface: 338.248	Volume: 328
Hydrophobic surface: 427.178	Hydrophilic surface: 138.042

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs00285596
ASINEX-ZINC03087207