MMsINC Database Search


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MMsINC code: MMs02793629

Type: Neutral
Formula: C₁₇H₁₇BrO₂

SMILES:

Brc1cc(ccc1OC(=O)c1ccc(cc1)C(C)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4059 kcal/mol

Physical Properties
Molecular Weight: 333.225 g/mol	logS: -6.56761	SlogP: 5.10012	Reactive groups: 0

Topological Properties
Globularity: 0.0505202	Sterimol/B1: 3.21272	Sterimol/B2: 3.89276	Sterimol/B3: 4.10632
Sterimol/B4: 4.68177	Sterimol/L: 17.1271

Surface and Volume Properties
Accessible surface: 554.186	Positive charged surface: 292.958	Negative charged surface: 261.228	Volume: 293.25
Hydrophobic surface: 487.6	Hydrophilic surface: 66.586

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.