MMsINC Database Search


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MMsINC code: MMs01786274

Type: Neutral
Formula: C₁₅H₁₅BrO₃

SMILES:

BrC1=C(CCCCC)C(=O)c2c(cccc2O)C1=O

InChI:

InChI=1/C15H15BrO3/c1-2-3-4-6-10-13(16)15(19)9-7-5-8-11(17)12(9)14(10)18/h5,7-8,17H,2-4,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9579 kcal/mol

Physical Properties
Molecular Weight: 323.186 g/mol	logS: -5.52432	SlogP: 4.1094	Reactive groups: 1

Topological Properties
Globularity: 0.0494695	Sterimol/B1: 2.63132	Sterimol/B2: 3.77249	Sterimol/B3: 4.04404
Sterimol/B4: 6.01401	Sterimol/L: 15.6066

Surface and Volume Properties
Accessible surface: 506.153	Positive charged surface: 278.222	Negative charged surface: 227.931	Volume: 267.625
Hydrophobic surface: 379.97	Hydrophilic surface: 126.183

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.