NCID-ZINC05552307

MMsINC code: MMs02474580

• Type: Neutral
• Formula: C₂₈H₃₈O₈
• SMILES: O1C(=O)C(C)=C(CC1C(O)(C)C1(O)CC=C2C3C(CCC12C)C1(C)C(O)(C(O)C3)C(O)C=CC1=O)C
• InChI: InChI=1/C28H38O8/c1-14-12-22(36-23(32)15(14)2)26(5,33)27(34)11-9-17-16-13-21(31)28(35)20(30)7-6-19(29)25(28,4)18(16)8-10-24(17,27)3/h6-7,9,16,18,20-22,30-31,33-35H,8,10-13H2,1-5H3/t16-,18-,20+,21+,22+,24+,25+,26-,27+,28+/m1/s1

Potential Energy
Epot(MMFF94)=372.719 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 502.604 g/mol
• logS: -2.69508
• SlogP: 1.4848
• Reactive groups: 1

Topological Properties

• Globularity: 0.121874
• Sterimol/B1: 2.79487
• Sterimol/B2: 3.32269
• Sterimol/B3: 6.35016
• Sterimol/B4: 6.53908
• Sterimol/L: 18.3325

Surface and Volume Properties

• Accessible surface: 682.367
• Positive charged surface: 456.177
• Negative charged surface: 226.189
• Volume: 456.5
• Hydrophobic surface: 413.044
• Hydrophilic surface: 269.323

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• 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: 1
• Oprea's lead like rule: 0