MICROSOURCE-ZINC03978394

MMsINC code: MMs02189049

• Type: Neutral
• Formula: C₂₆H₃₆O₈
• SMILES: O1C(C(OC)=O)C2(C3(OC3C1=O)C1(C(CC2)C2(C(CC1OC(=O)C)C(C)(C)C(=O)CC2)C)C)C
• InChI: InChI=1/C26H36O8/c1-13(27)32-17-12-15-22(2,3)16(28)9-10-23(15,4)14-8-11-24(5)18(20(29)31-7)33-21(30)19-26(24,34-19)25(14,17)6/h14-15,17-19H,8-12H2,1-7H3/t14-,15+,17-,18+,19+,23-,24+,25+,26+/m1/s1

Potential Energy
Epot(MMFF94)=212.825 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 476.566 g/mol
• logS: -4.94237
• SlogP: 2.992
• Reactive groups: 1

Topological Properties

• Globularity: 0.270152
• Sterimol/B1: 2.34805
• Sterimol/B2: 4.43544
• Sterimol/B3: 6.00146
• Sterimol/B4: 8.82292
• Sterimol/L: 15.4957

Surface and Volume Properties

• Accessible surface: 635.917
• Positive charged surface: 397.956
• Negative charged surface: 237.961
• Volume: 439.75
• Hydrophobic surface: 419.664
• Hydrophilic surface: 216.253

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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