PUBCHEM-ZINC05762299

MMsINC code: MMs03375655

• Type: Neutral
• Formula: C₂₀H₂₈O₅
• SMILES: O1CC23C(C(O)C1(O)C14C2CCC(C(=C)C1=O)C4O)C(CCC3)(C)C
• InChI: InChI=1/C20H28O5/c1-10-11-5-6-12-18-8-4-7-17(2,3)13(18)16(23)20(24,25-9-18)19(12,14(10)21)15(11)22/h11-13,15-16,22-24H,1,4-9H2,2-3H3/t11-,12-,13+,15-,16-,18+,19-,20+/m0/s1

Potential Energy
Epot(MMFF94)=151.443 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 348.439 g/mol
• logS: -3.43537
• SlogP: 1.4048
• Reactive groups: 1

Topological Properties

• Globularity: 0.227437
• Sterimol/B1: 2.84486
• Sterimol/B2: 4.29221
• Sterimol/B3: 4.78035
• Sterimol/B4: 5.05941
• Sterimol/L: 13.1156

Surface and Volume Properties

• Accessible surface: 503.137
• Positive charged surface: 363.925
• Negative charged surface: 139.212
• Volume: 325.25
• Hydrophobic surface: 317.912
• Hydrophilic surface: 185.225

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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