PUBCHEM-ZINC06417099

MMsINC code: MMs03718176

• Type: Neutral
• Formula: C₂₁H₃₀O₅
• SMILES: O1C2C3C(C4C(C2)(C(CC4)C(=O)CO)C1O)CCC1CC(=O)CCC13C
• InChI: InChI=1/C21H30O5/c1-20-7-6-12(23)8-11(20)2-3-13-14-4-5-15(16(24)10-22)21(14)9-17(18(13)20)26-19(21)25/h11,13-15,17-19,22,25H,2-10H2,1H3/t11-,13-,14-,15+,17-,18+,19-,20-,21+/m0/s1

Potential Energy
Epot(MMFF94)=161.584 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 362.466 g/mol
• logS: -3.13478
• SlogP: 2.083
• Reactive groups: 1

Topological Properties

• Globularity: 0.121403
• Sterimol/B1: 2.25782
• Sterimol/B2: 3.64289
• Sterimol/B3: 5.27196
• Sterimol/B4: 5.68708
• Sterimol/L: 15.2485

Surface and Volume Properties

• Accessible surface: 534.667
• Positive charged surface: 391.241
• Negative charged surface: 143.426
• Volume: 339.5
• Hydrophobic surface: 370.429
• Hydrophilic surface: 164.238

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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