MMsINC Database Search


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MMsINC code: MMs02580397

Type: Neutral
Formula: C₂₃H₁₇BrO₄

SMILES:

Brc1ccc(cc1)COc1cc2c(OC(=CC2=O)c2ccc(OC)cc2)cc1

InChI:

InChI=1/C23H17BrO4/c1-26-18-8-4-16(5-9-18)23-13-21(25)20-12-19(10-11-22(20)28-23)27-14-15-2-6-17(24)7-3-15/h2-13H,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.434 kcal/mol

Physical Properties
Molecular Weight: 437.289 g/mol	logS: -7.50754	SlogP: 5.9193	Reactive groups: 1

Topological Properties
Globularity: 0.0183333	Sterimol/B1: 3.61826	Sterimol/B2: 3.6192	Sterimol/B3: 4.29441
Sterimol/B4: 4.80923	Sterimol/L: 24.0849

Surface and Volume Properties
Accessible surface: 679.412	Positive charged surface: 348.687	Negative charged surface: 330.725	Volume: 371.625
Hydrophobic surface: 617.991	Hydrophilic surface: 61.421

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.