NCID-ZINC05809652

MMsINC code: MMs02499433

• 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)=158.393 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: 0.301649
• Sterimol/B1: 3.23997
• Sterimol/B2: 3.97573
• Sterimol/B3: 6.03383
• Sterimol/B4: 9.30403
• Sterimol/L: 14.3562

Surface and Volume Properties

• Accessible surface: 681.993
• Positive charged surface: 473.614
• Negative charged surface: 208.378
• Volume: 436.75
• Hydrophobic surface: 382.632
• Hydrophilic surface: 299.361

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