NCID-ZINC05022626

MMsINC code: MMs02428949

• Type: Neutral
• Formula: C₂₈H₃₂O₁₃
• SMILES: O1C(CO)C(O)C(O)C(O)C1OC1C2C(C(c3c1cc1OCOc1c3)c1cc(OC)c(OC)c(OC)c1)C(OC2)=O
• InChI: InChI=1/C28H32O13/c1-34-17-4-11(5-18(35-2)26(17)36-3)20-12-6-15-16(39-10-38-15)7-13(12)25(14-9-37-27(33)21(14)20)41-28-24(32)23(31)22(30)19(8-29)40-28/h4-7,14,19-25,28-32H,8-10H2,1-3H3/t14-,19-,20-,21-,22+,23+,24+,25-,28+/m0/s1

Potential Energy
Epot(MMFF94)=199.117 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 576.551 g/mol
• logS: -3.18552
• SlogP: 0.3289
• Reactive groups: 0

Topological Properties

• Globularity: 0.146458
• Sterimol/B1: 1.97597
• Sterimol/B2: 5.30758
• Sterimol/B3: 8.45456
• Sterimol/B4: 8.99139
• Sterimol/L: 18.6692

Surface and Volume Properties

• Accessible surface: 808.185
• Positive charged surface: 645.413
• Negative charged surface: 162.772
• Volume: 498.875
• Hydrophobic surface: 520.898
• Hydrophilic surface: 287.287

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 12
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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