NCID-ZINC05663252

MMsINC code: MMs02484169

• Type: Neutral
• Formula: C₂₁H₂₈O₈
• SMILES: O1C2(O)/C(=C/C3OC(=O)C(C3C(OC(=O)C(C)C)CC1(CC2OC(=O)C)C)=C)/C
• InChI: InChI=1/C21H28O8/c1-10(2)18(23)28-15-8-20(6)9-16(26-13(5)22)21(25,29-20)11(3)7-14-17(15)12(4)19(24)27-14/h7,10,14-17,25H,4,8-9H2,1-3,5-6H3/b11-7-/t14-,15+,16-,17+,20+,21+/m0/s1

Potential Energy
Epot(MMFF94)=162.729 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 408.447 g/mol
• logS: -3.19171
• SlogP: 1.8013
• Reactive groups: 0

Topological Properties

• Globularity: 0.300733
• Sterimol/B1: 2.23194
• Sterimol/B2: 5.0729
• Sterimol/B3: 7.26103
• Sterimol/B4: 7.53838
• Sterimol/L: 13.9189

Surface and Volume Properties

• Accessible surface: 625.041
• Positive charged surface: 390.145
• Negative charged surface: 234.896
• Volume: 377.625
• Hydrophobic surface: 402.549
• Hydrophilic surface: 222.492

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• 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