NCID-ZINC05835614

MMsINC code: MMs02504565

• Type: Neutral
• Formula: C₃₀H₅₂O₁₁
• SMILES: O1C(COC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C1OC(CCO)C
• InChI: InChI=1/C30H52O11/c1-17(14-15-31)37-22-21(41-26(35)30(11,12)13)20(40-25(34)29(8,9)10)19(39-24(33)28(5,6)7)18(38-22)16-36-23(32)27(2,3)4/h17-22,31H,14-16H2,1-13H3/t17-,18-,19+,20+,21-,22+/m0/s1

Potential Energy
Epot(MMFF94)=122.628 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 588.735 g/mol
• logS: -4.31519
• SlogP: 3.9618
• Reactive groups: 0

Topological Properties

• Globularity: 0.162018
• Sterimol/B1: 4.12014
• Sterimol/B2: 5.10652
• Sterimol/B3: 6.11381
• Sterimol/B4: 10.4856
• Sterimol/L: 17.7767

Surface and Volume Properties

• Accessible surface: 860.081
• Positive charged surface: 590.718
• Negative charged surface: 269.363
• Volume: 587.25
• Hydrophobic surface: 558.158
• Hydrophilic surface: 301.923

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0