PUBCHEM-ZINC06358034

MMsINC code: MMs03684391

• Type: Neutral
• Formula: C₂₁H₃₀O₄
• SMILES: OC1C2C3C(CCC2(C)C(CC)C1=O)C1(C(CC3O)=CC(=O)CC1)C
• InChI: InChI=1/C21H30O4/c1-4-13-18(24)19(25)17-16-14(6-8-21(13,17)3)20(2)7-5-12(22)9-11(20)10-15(16)23/h9,13-17,19,23,25H,4-8,10H2,1-3H3/t13-,14-,15-,16-,17-,19-,20-,21-/m1/s1

Potential Energy
Epot(MMFF94)=136.276 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 346.467 g/mol
• logS: -3.95958
• SlogP: 2.6651
• Reactive groups: 1

Topological Properties

• Globularity: 0.145392
• Sterimol/B1: 3.15235
• Sterimol/B2: 3.447
• Sterimol/B3: 4.70288
• Sterimol/B4: 6.24601
• Sterimol/L: 14.9068

Surface and Volume Properties

• Accessible surface: 533.939
• Positive charged surface: 354.868
• Negative charged surface: 179.071
• Volume: 337
• Hydrophobic surface: 336.364
• Hydrophilic surface: 197.575

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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