MMsINC Database Search


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MMsINC code: MMs03384855

Type: Neutral
Formula: C₁₆H₁₁BrO₆

SMILES:

Brc1cc(C(=O)\C=C\c2cc(C(O)=O)c(O)cc2)c(O)cc1O

InChI:

InChI=1/C16H11BrO6/c17-11-6-9(14(20)7-15(11)21)12(18)3-1-8-2-4-13(19)10(5-8)16(22)23/h1-7,19-21H,(H,22,23)/b3-1+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6079 kcal/mol

Physical Properties
Molecular Weight: 379.162 g/mol	logS: -3.93745	SlogP: 3.1602	Reactive groups: 1

Topological Properties
Globularity: 0.00350122	Sterimol/B1: 2.15398	Sterimol/B2: 2.29183	Sterimol/B3: 4.35212
Sterimol/B4: 5.61357	Sterimol/L: 16.9229

Surface and Volume Properties
Accessible surface: 557.856	Positive charged surface: 259.817	Negative charged surface: 298.039	Volume: 291.5
Hydrophobic surface: 310.467	Hydrophilic surface: 247.389

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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

MMs03384856
PUBCHEM-ZINC05784528