NCID-ZINC05887270

MMsINC code: MMs02510069

• Type: Neutral
• Formula: C₂₀H₃₀O₅
• SMILES: O1CC=C(C(O)CC2C3(C(CCC2=C)C(CO)(C)C(O)CC3)C)C1=O
• InChI: InChI=1/C20H30O5/c1-12-4-5-16-19(2,8-6-17(23)20(16,3)11-21)14(12)10-15(22)13-7-9-25-18(13)24/h7,14-17,21-23H,1,4-6,8-11H2,2-3H3/t14-,15-,16+,17-,19+,20-/m0/s1

Potential Energy
Epot(MMFF94)=139.439 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 350.455 g/mol
• logS: -3.5041
• SlogP: 1.9626
• Reactive groups: 0

Topological Properties

• Globularity: 0.120706
• Sterimol/B1: 1.969
• Sterimol/B2: 5.19825
• Sterimol/B3: 5.64551
• Sterimol/B4: 5.71949
• Sterimol/L: 15.2877

Surface and Volume Properties

• Accessible surface: 553.891
• Positive charged surface: 383.26
• Negative charged surface: 170.631
• Volume: 340.5
• Hydrophobic surface: 292.2
• Hydrophilic surface: 261.691

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1