MMsINC Database Search


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MMsINC code: MMs03409928

Type: Neutral
Formula: C₁₉H₂₁BrO₃

SMILES:

Brc1cc(ccc1OC(=O)Cc1ccc(OC)cc1)C(C)(C)C

InChI:

InChI=1/C19H21BrO3/c1-19(2,3)14-7-10-17(16(20)12-14)23-18(21)11-13-5-8-15(22-4)9-6-13/h5-10,12H,11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.278 kcal/mol

Physical Properties
Molecular Weight: 377.278 g/mol	logS: -6.72076	SlogP: 4.90327	Reactive groups: 0

Topological Properties
Globularity: 0.0750686	Sterimol/B1: 2.28913	Sterimol/B2: 3.08585	Sterimol/B3: 5.81942
Sterimol/B4: 6.76977	Sterimol/L: 17.7661

Surface and Volume Properties
Accessible surface: 604.272	Positive charged surface: 358.334	Negative charged surface: 245.938	Volume: 336.5
Hydrophobic surface: 515.153	Hydrophilic surface: 89.119

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.