APOLLO-ZINC04280702

MMsINC code: MMs00058039

• Type: Neutral
• Formula: C₂₁H₃₁BrO₃
• SMILES: BrC1CC2C3C(CCC2(C)C1(O)C(=O)C)C1(C(CC(O)CC1)=CC3)C
• InChI: InChI=1/C21H31BrO3/c1-12(23)21(25)18(22)11-17-15-5-4-13-10-14(24)6-8-19(13,2)16(15)7-9-20(17,21)3/h4,14-18,24-25H,5-11H2,1-3H3/t14-,15-,16+,17-,18+,19-,20+,21+/m0/s1

Potential Energy
Epot(MMFF94)=169.78 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 411.38 g/mol
• logS: -4.8472
• SlogP: 4.4235
• Reactive groups: 1

Topological Properties

• Globularity: 0.140465
• Sterimol/B1: 2.38492
• Sterimol/B2: 3.72327
• Sterimol/B3: 4.32365
• Sterimol/B4: 7.09482
• Sterimol/L: 14.767

Surface and Volume Properties

• Accessible surface: 547.152
• Positive charged surface: 342.593
• Negative charged surface: 204.559
• Volume: 362.375
• Hydrophobic surface: 357.88
• Hydrophilic surface: 189.272

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1