NCID-ZINC05663555

MMsINC code: MMs02484407

• Type: Neutral
• Formula: C₂₇H₃₂O₇
• SMILES: O1CC23C(C(O)C1(O)C14C2CCC(C(=C)C1=O)C4OC(=O)c1ccccc1)C(CCC3O)(C)C
• InChI: InChI=1/C27H32O7/c1-14-16-9-10-17-25-13-33-27(32,21(30)19(25)24(2,3)12-11-18(25)28)26(17,20(14)29)22(16)34-23(31)15-7-5-4-6-8-15/h4-8,16-19,21-22,28,30,32H,1,9-13H2,2-3H3/t16-,17-,18-,19-,21+,22+,25+,26-,27+/m1/s1

Potential Energy
Epot(MMFF94)=181.329 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 468.546 g/mol
• logS: -4.78277
• SlogP: 2.2403
• Reactive groups: 1

Topological Properties

• Globularity: 0.199453
• Sterimol/B1: 3.83782
• Sterimol/B2: 4.63897
• Sterimol/B3: 5.8914
• Sterimol/B4: 6.529
• Sterimol/L: 16.7126

Surface and Volume Properties

• Accessible surface: 651.641
• Positive charged surface: 413.872
• Negative charged surface: 237.768
• Volume: 430.875
• Hydrophobic surface: 452.634
• Hydrophilic surface: 199.007

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• 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