MMsINC Database Search


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MMsINC code: MMs02555324

Type: Neutral
Formula: C₁₅H₉BrO₃

SMILES:

Brc1cc(ccc1)\C=C/1\Oc2c(ccc(O)c2)C\1=O

InChI:

InChI=1/C15H9BrO3/c16-10-3-1-2-9(6-10)7-14-15(18)12-5-4-11(17)8-13(12)19-14/h1-8,17H/b14-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3974 kcal/mol

Physical Properties
Molecular Weight: 317.138 g/mol	logS: -5.27693	SlogP: 3.7709	Reactive groups: 1

Topological Properties
Globularity: 0.0296003	Sterimol/B1: 2.20402	Sterimol/B2: 2.51859	Sterimol/B3: 4.32166
Sterimol/B4: 5.4813	Sterimol/L: 15.9864

Surface and Volume Properties
Accessible surface: 485.513	Positive charged surface: 222.956	Negative charged surface: 262.557	Volume: 249.75
Hydrophobic surface: 408.613	Hydrophilic surface: 76.9

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.