NCID-ZINC05849274

MMsINC code: MMs02507412

• Type: Neutral
• Formula: C₂₇H₃₀O₁₂
• SMILES: O1C(CO)C(O)C(O)C(O)C1Oc1c2c(cc3OCOc13)C(C1C(C2)COC1=O)c1cc(OC)c(OC)cc1
• InChI: InChI=1/C27H30O12/c1-33-15-4-3-11(6-16(15)34-2)19-13-7-17-25(37-10-36-17)24(14(13)5-12-9-35-26(32)20(12)19)39-27-23(31)22(30)21(29)18(8-28)38-27/h3-4,6-7,12,18-23,27-31H,5,8-10H2,1-2H3/t12-,18-,19+,20-,21+,22+,23-,27-/m0/s1

Potential Energy
Epot(MMFF94)=203.409 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 546.525 g/mol
• logS: -3.10435
• SlogP: 0.08837
• Reactive groups: 0

Topological Properties

• Globularity: 0.14066
• Sterimol/B1: 2.12563
• Sterimol/B2: 5.73563
• Sterimol/B3: 6.02104
• Sterimol/B4: 8.23785
• Sterimol/L: 18.2141

Surface and Volume Properties

• Accessible surface: 732.989
• Positive charged surface: 579.929
• Negative charged surface: 153.06
• Volume: 468.375
• Hydrophobic surface: 481.506
• Hydrophilic surface: 251.483

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0