PUBCHEM-ZINC05167161

MMsINC code: MMs03219424

• Type: Neutral
• Formula: C₂₁H₂₉BrO₂
• SMILES: BrC1C2=CC(=O)CCC2(C2C(C3CCC(C(=O)C)C3(CC2)C)C1)C
• InChI: InChI=1/C21H29BrO2/c1-12(23)15-4-5-16-14-11-19(22)18-10-13(24)6-8-21(18,3)17(14)7-9-20(15,16)2/h10,14-17,19H,4-9,11H2,1-3H3/t14-,15+,16-,17-,19+,20+,21+/m0/s1

Potential Energy
Epot(MMFF94)=149.389 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 393.365 g/mol
• logS: -5.97341
• SlogP: 5.5168
• Reactive groups: 1

Topological Properties

• Globularity: 0.142436
• Sterimol/B1: 2.23825
• Sterimol/B2: 3.51716
• Sterimol/B3: 4.48969
• Sterimol/B4: 6.36126
• Sterimol/L: 15.0642

Surface and Volume Properties

• Accessible surface: 535.52
• Positive charged surface: 313.149
• Negative charged surface: 222.37
• Volume: 346.125
• Hydrophobic surface: 378.935
• Hydrophilic surface: 156.585

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 1