NCID-ZINC05706901

MMsINC code: MMs02487721

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=152.638 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: 0.372602
• Sterimol/B1: 3.8794
• Sterimol/B2: 4.09067
• Sterimol/B3: 5.30441
• Sterimol/B4: 5.91193
• Sterimol/L: 11.9503

Surface and Volume Properties

• Accessible surface: 499.975
• Positive charged surface: 352.516
• Negative charged surface: 147.458
• Volume: 324.75
• Hydrophobic surface: 308.874
• Hydrophilic surface: 191.101

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