MMsINC Database Search


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MMsINC code: MMs01263851

Type: Neutral
Formula: C₁₉H₁₇BrO

SMILES:

Brc1ccccc1\C=C/1\CCc2c(cc(cc2C)C)C\1=O

InChI:

InChI=1/C19H17BrO/c1-12-9-13(2)16-8-7-15(19(21)17(16)10-12)11-14-5-3-4-6-18(14)20/h3-6,9-11H,7-8H2,1-2H3/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1273 kcal/mol

Physical Properties
Molecular Weight: 341.248 g/mol	logS: -6.39057	SlogP: 5.27841	Reactive groups: 1

Topological Properties
Globularity: 0.068119	Sterimol/B1: 3.15979	Sterimol/B2: 3.38438	Sterimol/B3: 4.79802
Sterimol/B4: 6.1563	Sterimol/L: 15.7615

Surface and Volume Properties
Accessible surface: 540.983	Positive charged surface: 271.959	Negative charged surface: 269.024	Volume: 302.375
Hydrophobic surface: 505.806	Hydrophilic surface: 35.177

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.