MMsINC Database Search


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MMsINC code: MMs02575505

Type: Neutral
Formula: C₂₂H₁₅BrO₃

SMILES:

Brc1ccc(cc1)COc1cc2c(OC(=CC2=O)c2ccccc2)cc1

InChI:

InChI=1/C22H15BrO3/c23-17-8-6-15(7-9-17)14-25-18-10-11-21-19(12-18)20(24)13-22(26-21)16-4-2-1-3-5-16/h1-13H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2886 kcal/mol

Physical Properties
Molecular Weight: 407.263 g/mol	logS: -7.45716	SlogP: 5.9107	Reactive groups: 1

Topological Properties
Globularity: 0.0231554	Sterimol/B1: 3.53097	Sterimol/B2: 3.6177	Sterimol/B3: 3.61852
Sterimol/B4: 5.51438	Sterimol/L: 21.8878

Surface and Volume Properties
Accessible surface: 637.11	Positive charged surface: 289.727	Negative charged surface: 347.383	Volume: 345.375
Hydrophobic surface: 586.822	Hydrophilic surface: 50.288

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

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Ions/Tautomers related molecules: no related molecules available.