APOLLO-ZINC04289109

MMsINC code: MMs00058631

• Type: Neutral
• Formula: C₂₄H₃₈O₄
• SMILES: OC1C2=CC(O)CCC2(C2C(C3CCC(C(CCC(O)=O)C)C3(CC2)C)C1)C
• InChI: InChI=1/C24H38O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h12,14-19,21,25-26H,4-11,13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18-,19+,21-,23+,24-/m0/s1

Potential Energy
Epot(MMFF94)=174.269 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 390.564 g/mol
• logS: -6.49476
• SlogP: 4.398
• Reactive groups: 0

Topological Properties

• Globularity: 0.19166
• Sterimol/B1: 3.73974
• Sterimol/B2: 3.77349
• Sterimol/B3: 5.35978
• Sterimol/B4: 7.15098
• Sterimol/L: 15.769

Surface and Volume Properties

• Accessible surface: 607.15
• Positive charged surface: 438.258
• Negative charged surface: 168.892
• Volume: 392
• Hydrophobic surface: 365.062
• Hydrophilic surface: 242.088

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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