MMsINC Database Search


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MMsINC code: MMs01735808

Type: Neutral
Formula: C₁₅H₉BrO₄

SMILES:

Brc1ccc(OC2=COc3c(ccc(O)c3)C2=O)cc1

InChI:

InChI=1/C15H9BrO4/c16-9-1-4-11(5-2-9)20-14-8-19-13-7-10(17)3-6-12(13)15(14)18/h1-8,17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9931 kcal/mol

Physical Properties
Molecular Weight: 333.137 g/mol	logS: -5.02897	SlogP: 3.6502	Reactive groups: 1

Topological Properties
Globularity: 0.0606717	Sterimol/B1: 2.40151	Sterimol/B2: 4.21415	Sterimol/B3: 4.288
Sterimol/B4: 4.74828	Sterimol/L: 16.0996

Surface and Volume Properties
Accessible surface: 502.022	Positive charged surface: 216.967	Negative charged surface: 285.054	Volume: 256.5
Hydrophobic surface: 410.596	Hydrophilic surface: 91.426

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.