NCID-ZINC05887275

MMsINC code: MMs02510070

• 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)=143.362 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: 0.133675
• Sterimol/B1: 2.64153
• Sterimol/B2: 2.79614
• Sterimol/B3: 5.07528
• Sterimol/B4: 6.83062
• Sterimol/L: 15.4072

Surface and Volume Properties

• Accessible surface: 551.083
• Positive charged surface: 395.762
• Negative charged surface: 155.321
• Volume: 340.125
• Hydrophobic surface: 308.954
• Hydrophilic surface: 242.129

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