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MMsINC code: MMs03067462

Type: Neutral
Formula: C₂₁H₂₂BrNO₃

SMILES:

Brc1cc(-c2[nH]c3c(cccc3C(C)C)c2CC(O)=O)c(OCC)cc1

InChI:

InChI=1/C21H22BrNO3/c1-4-26-18-9-8-13(22)10-17(18)21-16(11-19(24)25)15-7-5-6-14(12(2)3)20(15)23-21/h5-10,12,23H,4,11H2,1-3H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9327 kcal/mol

Physical Properties
Molecular Weight: 416.315 g/mol	logS: -6.75972	SlogP: 5.74657	Reactive groups: 0

Topological Properties
Globularity: 0.28391	Sterimol/B1: 2.13885	Sterimol/B2: 3.19266	Sterimol/B3: 8.14026
Sterimol/B4: 8.65473	Sterimol/L: 13.5895

Surface and Volume Properties
Accessible surface: 648.22	Positive charged surface: 364.06	Negative charged surface: 281.012	Volume: 367.5
Hydrophobic surface: 484.921	Hydrophilic surface: 163.299

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs03067463
PUBCHEM-ZINC03742561