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MMsINC code: MMs01796962

Type: Neutral
Formula: C₂₃H₂₃BrO₃

SMILES:

Brc1cc(ccc1)C(Oc1cc2c3CCCCc3oc2cc1C(C)(C)C)=O

InChI:

InChI=1/C23H23BrO3/c1-23(2,3)18-13-20-17(16-9-4-5-10-19(16)26-20)12-21(18)27-22(25)14-7-6-8-15(24)11-14/h6-8,11-13H,4-5,9-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.553 kcal/mol

Physical Properties
Molecular Weight: 427.338 g/mol	logS: -8.8296	SlogP: 6.59074	Reactive groups: 0

Topological Properties
Globularity: 0.0750014	Sterimol/B1: 2.15314	Sterimol/B2: 3.49718	Sterimol/B3: 5.18336
Sterimol/B4: 8.94728	Sterimol/L: 17.0647

Surface and Volume Properties
Accessible surface: 647.025	Positive charged surface: 362.071	Negative charged surface: 279.21	Volume: 380.25
Hydrophobic surface: 570.018	Hydrophilic surface: 77.007

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.