MMsINC Database Search


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MMsINC code: MMs02694539

Type: Neutral
Formula: C₁₇H₁₇BrO₂

SMILES:

Brc1cc(ccc1C)C(Oc1ccc(cc1)C(C)C)=O

InChI:

InChI=1/C17H17BrO2/c1-11(2)13-6-8-15(9-7-13)20-17(19)14-5-4-12(3)16(18)10-14/h4-11H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1601 kcal/mol

Physical Properties
Molecular Weight: 333.225 g/mol	logS: -6.25416	SlogP: 5.10012	Reactive groups: 0

Topological Properties
Globularity: 0.0417519	Sterimol/B1: 3.0805	Sterimol/B2: 4.0188	Sterimol/B3: 4.04607
Sterimol/B4: 4.82709	Sterimol/L: 17.3123

Surface and Volume Properties
Accessible surface: 554.323	Positive charged surface: 289.384	Negative charged surface: 264.94	Volume: 295.5
Hydrophobic surface: 482.924	Hydrophilic surface: 71.399

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.