NCID-ZINC05567449

MMsINC code: MMs02476064

• Type: Neutral
• Formula: C₂₂H₂₈O₈
• SMILES: O(C=O)C1C2=C(C(=O)C(O)C3(CC3C)C2=O)C2(C(C1O)C(CCC2)(COC=O)C)C
• InChI: InChI=1/C22H28O8/c1-11-7-22(11)18(27)12-13(14(25)19(22)28)21(3)6-4-5-20(2,8-29-9-23)17(21)15(26)16(12)30-10-24/h9-11,15-17,19,26,28H,4-8H2,1-3H3/t11-,15-,16-,17-,19+,20-,21+,22-/m0/s1

Potential Energy
Epot(MMFF94)=149.944 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 420.458 g/mol
• logS: -3.98556
• SlogP: 0.7237
• Reactive groups: 1

Topological Properties

• Globularity: 0.129471
• Sterimol/B1: 3.8214
• Sterimol/B2: 3.84411
• Sterimol/B3: 4.82681
• Sterimol/B4: 5.99629
• Sterimol/L: 16.9882

Surface and Volume Properties

• Accessible surface: 611.176
• Positive charged surface: 400.841
• Negative charged surface: 210.335
• Volume: 380.75
• Hydrophobic surface: 331.711
• Hydrophilic surface: 279.465

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1