NCID-ZINC05395915

MMsINC code: MMs02459268

• Type: Neutral
• Formula: C₃₁H₃₂O₁₃
• SMILES: O1C(C)C(OC(=O)C)C(OC(=O)C)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(=O)C
• InChI: InChI=1/C31H32O13/c1-12-30(43-15(4)34)19(42-14(3)33)9-21(41-12)44-20-11-31(39,13(2)32)10-17-23(20)29(38)25-24(27(17)36)26(35)16-7-6-8-18(40-5)22(16)28(25)37/h6-8,12,19-21,30,36,38-39H,9-11H2,1-5H3/t12-,19+,20-,21-,30-,31-/m0/s1

Potential Energy
Epot(MMFF94)=179.683 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 612.584 g/mol
• logS: -5.38174
• SlogP: 2.29957
• Reactive groups: 0

Topological Properties

• Globularity: 0.0896368
• Sterimol/B1: 2.34107
• Sterimol/B2: 7.0102
• Sterimol/B3: 7.23904
• Sterimol/B4: 8.13366
• Sterimol/L: 20.0039

Surface and Volume Properties

• Accessible surface: 865.524
• Positive charged surface: 561.865
• Negative charged surface: 303.659
• Volume: 531.25
• Hydrophobic surface: 598.265
• Hydrophilic surface: 267.259

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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