NCID-ZINC04778096

MMsINC code: MMs02405293

• Type: Neutral
• Formula: C₂₂H₂₉BrO₃
• SMILES: BrC12C(C3CC(C)C(C(=O)C)C3(CC1=O)C)CCC1=CC(=O)CCC12C
• InChI: InChI=1/C22H29BrO3/c1-12-9-17-16-6-5-14-10-15(25)7-8-21(14,4)22(16,23)18(26)11-20(17,3)19(12)13(2)24/h10,12,16-17,19H,5-9,11H2,1-4H3/t12-,16-,17-,19-,20-,21-,22+/m0/s1

Potential Energy
Epot(MMFF94)=194.634 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 421.375 g/mol
• logS: -4.85015
• SlogP: 5.0859
• Reactive groups: 1

Topological Properties

• Globularity: 0.19436
• Sterimol/B1: 2.36667
• Sterimol/B2: 4.36672
• Sterimol/B3: 4.49812
• Sterimol/B4: 6.51328
• Sterimol/L: 13.9569

Surface and Volume Properties

• Accessible surface: 550.639
• Positive charged surface: 326.591
• Negative charged surface: 224.048
• Volume: 365.5
• Hydrophobic surface: 382.03
• Hydrophilic surface: 168.609

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• 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