MMsINC Database Search


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MMsINC code: MMs02575766

Type: Neutral
Formula: C₁₅H₉BrO₆

SMILES:

Brc1oc(cc1)C=1Oc2c(cccc2)C(=O)C=1OCC(O)=O

InChI:

InChI=1/C15H9BrO6/c16-11-6-5-10(21-11)14-15(20-7-12(17)18)13(19)8-3-1-2-4-9(8)22-14/h1-6H,7H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2679 kcal/mol

Physical Properties
Molecular Weight: 365.135 g/mol	logS: -5.78396	SlogP: 3.0872	Reactive groups: 1

Topological Properties
Globularity: 0.0241856	Sterimol/B1: 2.7259	Sterimol/B2: 2.88057	Sterimol/B3: 3.84778
Sterimol/B4: 6.44774	Sterimol/L: 14.5531

Surface and Volume Properties
Accessible surface: 520.937	Positive charged surface: 235.362	Negative charged surface: 285.575	Volume: 273.75
Hydrophobic surface: 389.623	Hydrophilic surface: 131.314

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02575767
OTAVA-ZINC01978580