MMsINC Database Search


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MMsINC code: MMs02322852

Type: Neutral
Formula: C₂₃H₁₇BrO₂

SMILES:

Brc1c(c(oc1-c1ccc(OC)cc1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C23H17BrO2/c1-25-19-14-12-18(13-15-19)23-21(24)20(16-8-4-2-5-9-16)22(26-23)17-10-6-3-7-11-17/h2-15H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5745 kcal/mol

Physical Properties
Molecular Weight: 405.291 g/mol	logS: -9.34104	SlogP: 7.0517	Reactive groups: 0

Topological Properties
Globularity: 0.0677301	Sterimol/B1: 2.93493	Sterimol/B2: 3.9481	Sterimol/B3: 5.58008
Sterimol/B4: 5.602	Sterimol/L: 17.0499

Surface and Volume Properties
Accessible surface: 626.584	Positive charged surface: 357.756	Negative charged surface: 268.828	Volume: 358.5
Hydrophobic surface: 611.295	Hydrophilic surface: 15.289

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.