NCID-ZINC05809656

MMsINC code: MMs02499438

• Type: Neutral
• Formula: C₂₆H₃₂O₈
• SMILES: O1c2c(cc3OCOc3c2)C(C(C(O)=O)C1(O)CO)c1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C
• InChI: InChI=1/C26H32O8/c1-24(2,3)15-7-13(8-16(22(15)28)25(4,5)6)20-14-9-18-19(33-12-32-18)10-17(14)34-26(31,11-27)21(20)23(29)30/h7-10,20-21,27-28,31H,11-12H2,1-6H3,(H,29,30)/t20-,21-,26-/m0/s1

Potential Energy
Epot(MMFF94)=147.493 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 472.534 g/mol
• logS: -5.6702
• SlogP: 3.6219
• Reactive groups: 0

Topological Properties

• Globularity: 0.381987
• Sterimol/B1: 2.11109
• Sterimol/B2: 4.21006
• Sterimol/B3: 8.52375
• Sterimol/B4: 8.83296
• Sterimol/L: 14.1325

Surface and Volume Properties

• Accessible surface: 708.432
• Positive charged surface: 490.759
• Negative charged surface: 217.673
• Volume: 439.5
• Hydrophobic surface: 388.957
• Hydrophilic surface: 319.475

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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