MMsINC Database Search


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MMsINC code: MMs01891956

Type: Neutral
Formula: C₂₃H₁₅BrO

SMILES:

Brc1ccc(cc1)\C=C\C(=O)c1c2c(cc3c1cccc3)cccc2

InChI:

InChI=1/C23H15BrO/c24-19-12-9-16(10-13-19)11-14-22(25)23-20-7-3-1-5-17(20)15-18-6-2-4-8-21(18)23/h1-15H/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.801 kcal/mol

Physical Properties
Molecular Weight: 387.276 g/mol	logS: -8.80966	SlogP: 6.6516	Reactive groups: 1

Topological Properties
Globularity: 0.0995999	Sterimol/B1: 2.56985	Sterimol/B2: 4.03701	Sterimol/B3: 4.62978
Sterimol/B4: 9.64515	Sterimol/L: 16.218

Surface and Volume Properties
Accessible surface: 612.482	Positive charged surface: 244.918	Negative charged surface: 346.848	Volume: 343.125
Hydrophobic surface: 585.989	Hydrophilic surface: 26.493

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.