NCID-ZINC05810188

MMsINC code: MMs02499856

• 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)=174.948 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: 0.466113
• Sterimol/B1: 3.29359
• Sterimol/B2: 3.45736
• Sterimol/B3: 6.31334
• Sterimol/B4: 6.42482
• Sterimol/L: 11.4764

Surface and Volume Properties

• Accessible surface: 495.164
• Positive charged surface: 353.842
• Negative charged surface: 141.322
• Volume: 323.25
• Hydrophobic surface: 311.346
• Hydrophilic surface: 183.818

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