MMsINC Database Search


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MMsINC code: MMs02342537

Type: Neutral
Formula: C₁₆H₁₇BrO₂

SMILES:

Brc1c(C)c(O)c(cc1Oc1c(cccc1C)C)C

InChI:

InChI=1/C16H17BrO2/c1-9-6-5-7-10(2)16(9)19-13-8-11(3)15(18)12(4)14(13)17/h5-8,18H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4353 kcal/mol

Physical Properties
Molecular Weight: 321.214 g/mol	logS: -4.53791	SlogP: 5.18068	Reactive groups: 0

Topological Properties
Globularity: 0.267643	Sterimol/B1: 2.18562	Sterimol/B2: 4.15299	Sterimol/B3: 6.10241
Sterimol/B4: 7.00704	Sterimol/L: 13.0723

Surface and Volume Properties
Accessible surface: 508.521	Positive charged surface: 278.83	Negative charged surface: 229.691	Volume: 282.625
Hydrophobic surface: 472.718	Hydrophilic surface: 35.803

Pharmacophoric Properties
Hydrogen bond donors: 1	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.