PUBCHEM-ZINC06442408

MMsINC code: MMs03732333

• Type: Neutral
• Formula: C₂₁H₃₆O₈
• SMILES: O1C(CO)C(O)C(O)C(O)C1OC1C2C(CCC1C(O)(C)C)(C)C(O)CCC2=C
• InChI: InChI=1/C21H36O8/c1-10-5-6-13(23)21(4)8-7-11(20(2,3)27)18(14(10)21)29-19-17(26)16(25)15(24)12(9-22)28-19/h11-19,22-27H,1,5-9H2,2-4H3/t11-,12+,13+,14-,15-,16-,17-,18-,19-,21+/m1/s1

Potential Energy
Epot(MMFF94)=247.424 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 416.511 g/mol
• logS: -1.05966
• SlogP: -0.3142
• Reactive groups: 0

Topological Properties

• Globularity: 0.290922
• Sterimol/B1: 3.27241
• Sterimol/B2: 4.8448
• Sterimol/B3: 6.68691
• Sterimol/B4: 7.05158
• Sterimol/L: 13.1112

Surface and Volume Properties

• Accessible surface: 581.816
• Positive charged surface: 457.934
• Negative charged surface: 123.882
• Volume: 385.625
• Hydrophobic surface: 350.46
• Hydrophilic surface: 231.356

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

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