MMsINC Database Search


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MMsINC code: MMs02809666

Type: Neutral
Formula: C₁₇H₁₇BrO₂

SMILES:

Brc1ccccc1C(Oc1cc(ccc1C(C)C)C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0136 kcal/mol

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

Topological Properties
Globularity: 0.137984	Sterimol/B1: 2.34062	Sterimol/B2: 3.80967	Sterimol/B3: 5.20973
Sterimol/B4: 8.10762	Sterimol/L: 14.2144

Surface and Volume Properties
Accessible surface: 531.79	Positive charged surface: 279.559	Negative charged surface: 252.231	Volume: 293.25
Hydrophobic surface: 480.78	Hydrophilic surface: 51.01

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.