MMsINC Database Search


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MMsINC code: MMs00993751

Type: Neutral
Formula: C₂₁H₃₁BrO₂

SMILES:

Brc1ccc(OC(=O)C2CC(CC(C2)C(C)(C)C)C(C)(C)C)cc1

InChI:

InChI=1/C21H31BrO2/c1-20(2,3)15-11-14(12-16(13-15)21(4,5)6)19(23)24-18-9-7-17(22)8-10-18/h7-10,14-16H,11-13H2,1-6H3/t14-,15+,16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.188 kcal/mol

Physical Properties
Molecular Weight: 395.381 g/mol	logS: -8.79771	SlogP: 6.4792	Reactive groups: 0

Topological Properties
Globularity: 0.101593	Sterimol/B1: 1.969	Sterimol/B2: 3.68146	Sterimol/B3: 5.02158
Sterimol/B4: 8.41208	Sterimol/L: 16.9499

Surface and Volume Properties
Accessible surface: 637.164	Positive charged surface: 358.021	Negative charged surface: 279.144	Volume: 374.125
Hydrophobic surface: 508.122	Hydrophilic surface: 129.042

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.