PUBCHEM-ZINC04096802

MMsINC code: MMs03090118

• Type: Neutral
• Formula: C₂₁H₃₂O₅
• SMILES: OC1(CCC2C3C(C4(C(CC(O)CC4)=CC3)C)C(O)CC12C)C(=O)CO
• InChI: InChI=1/C21H32O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h3,13-16,18,22-24,26H,4-11H2,1-2H3/t13-,14-,15+,16+,18+,19-,20+,21-/m0/s1

Potential Energy
Epot(MMFF94)=154.687 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 364.482 g/mol
• logS: -2.08743
• SlogP: 1.5734
• Reactive groups: 1

Topological Properties

• Globularity: 0.114395
• Sterimol/B1: 2.27839
• Sterimol/B2: 3.54902
• Sterimol/B3: 5.72108
• Sterimol/B4: 5.79189
• Sterimol/L: 16.3112

Surface and Volume Properties

• Accessible surface: 558.278
• Positive charged surface: 412.533
• Negative charged surface: 145.745
• Volume: 349.625
• Hydrophobic surface: 338.655
• Hydrophilic surface: 219.623

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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