NCID-ZINC05663243

MMsINC code: MMs02484163

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=140.936 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: 0.119275
• Sterimol/B1: 2.77947
• Sterimol/B2: 3.64066
• Sterimol/B3: 4.38342
• Sterimol/B4: 7.50215
• Sterimol/L: 16.7415

Surface and Volume Properties

• Accessible surface: 634.213
• Positive charged surface: 398.649
• Negative charged surface: 235.564
• Volume: 378.25
• Hydrophobic surface: 412.97
• Hydrophilic surface: 221.243

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