NCID-ZINC05492499

MMsINC code: MMs02465985

• Type: Neutral
• Formula: C₂₇H₃₀O₁₂
• SMILES: O1C(CO)C(O)C(O)C1Oc1c2c(cc3OCOc13)C(C1C(C2)COC1=O)c1cc(OC)c(OC)c(OC)c1
• InChI: InChI=1/C27H30O12/c1-32-15-5-11(6-16(33-2)24(15)34-3)19-13-7-17-25(37-10-36-17)23(14(13)4-12-9-35-26(31)20(12)19)39-27-22(30)21(29)18(8-28)38-27/h5-7,12,18-22,27-30H,4,8-10H2,1-3H3/t12-,18-,19-,20-,21+,22+,27+/m0/s1

Potential Energy
Epot(MMFF94)=203.29 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 546.525 g/mol
• logS: -3.35727
• SlogP: 0.73607
• Reactive groups: 0

Topological Properties

• Globularity: 0.227684
• Sterimol/B1: 3.24416
• Sterimol/B2: 6.07825
• Sterimol/B3: 6.70641
• Sterimol/B4: 7.83993
• Sterimol/L: 17.4152

Surface and Volume Properties

• Accessible surface: 780.556
• Positive charged surface: 646.806
• Negative charged surface: 133.75
• Volume: 472.75
• Hydrophobic surface: 532.746
• Hydrophilic surface: 247.81

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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