NCID-ZINC05665352

MMsINC code: MMs02485775

• Type: Neutral
• Formula: C₂₇H₃₆O₈
• SMILES: O1C2CC3C(C4C2(C(CC1=O)C(CC4OC(=O)C)(CC1CC(OC1)=O)C)C)(C)C(=O)C(O)C=C3C
• InChI: InChI=1/C27H36O8/c1-13-6-17(29)24(32)26(4)16(13)8-20-27(5)19(9-22(31)35-20)25(3,10-15-7-21(30)33-12-15)11-18(23(26)27)34-14(2)28/h6,15-20,23,29H,7-12H2,1-5H3/t15-,16-,17+,18+,19-,20+,23+,25+,26-,27+/m0/s1

Potential Energy
Epot(MMFF94)=205.544 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 488.577 g/mol
• logS: -3.71416
• SlogP: 2.7516
• Reactive groups: 0

Topological Properties

• Globularity: 0.206772
• Sterimol/B1: 2.27376
• Sterimol/B2: 3.73614
• Sterimol/B3: 6.24908
• Sterimol/B4: 10.1094
• Sterimol/L: 16.0202

Surface and Volume Properties

• Accessible surface: 647.15
• Positive charged surface: 397.312
• Negative charged surface: 249.838
• Volume: 444.25
• Hydrophobic surface: 387.526
• Hydrophilic surface: 259.624

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• 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: 0
• Oprea's lead like rule: 0