MMsINC Database Search


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MMsINC code: MMs00592471

Type: Neutral
Formula: C₁₅H₁₃BrO₃

SMILES:

Brc1ccc(cc1)COc1ccc(cc1OC)C=O

InChI:

InChI=1/C15H13BrO3/c1-18-15-8-12(9-17)4-7-14(15)19-10-11-2-5-13(16)6-3-11/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2118 kcal/mol

Physical Properties
Molecular Weight: 321.17 g/mol	logS: -4.35004	SlogP: 4.1156	Reactive groups: 1

Topological Properties
Globularity: 0.0662505	Sterimol/B1: 2.47257	Sterimol/B2: 3.6165	Sterimol/B3: 3.6212
Sterimol/B4: 7.47769	Sterimol/L: 16.5469

Surface and Volume Properties
Accessible surface: 529.225	Positive charged surface: 287.58	Negative charged surface: 241.645	Volume: 265.375
Hydrophobic surface: 451.368	Hydrophilic surface: 77.857

Pharmacophoric Properties
Hydrogen bond donors: 0	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.