APOLLO-ZINC04280701

MMsINC code: MMs00058038

• 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)=192.829 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: 0.196975
• Sterimol/B1: 2.00829
• Sterimol/B2: 4.53244
• Sterimol/B3: 4.66712
• Sterimol/B4: 6.94216
• Sterimol/L: 13.3862

Surface and Volume Properties

• Accessible surface: 529.051
• Positive charged surface: 344.677
• Negative charged surface: 184.374
• Volume: 359
• Hydrophobic surface: 366.051
• Hydrophilic surface: 163

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