NCID-ZINC05553800

MMsINC code: MMs02474942

• Type: Neutral
• Formula: C₂₇H₂₈O₁₂
• SMILES: O1C(C)C(O)C(O)C(OC)C1OC1c2c(cc3c(C(=O)c4c(cccc4O)C3=O)c2O)C(=O)C(O)(C)C1OC
• InChI: InChI=1/C27H28O12/c1-9-17(29)21(33)23(36-3)26(38-9)39-22-16-12(24(34)27(2,35)25(22)37-4)8-11-15(20(16)32)19(31)14-10(18(11)30)6-5-7-13(14)28/h5-9,17,21-23,25-26,28-29,32-33,35H,1-4H3/t9-,17+,21+,22-,23+,25-,26+,27-/m1/s1

Potential Energy
Epot(MMFF94)=204.455 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 544.509 g/mol
• logS: -4.23534
• SlogP: 0.4703
• Reactive groups: 0

Topological Properties

• Globularity: 0.0864287
• Sterimol/B1: 2.69461
• Sterimol/B2: 6.02986
• Sterimol/B3: 6.21271
• Sterimol/B4: 6.87413
• Sterimol/L: 18.5915

Surface and Volume Properties

• Accessible surface: 735.61
• Positive charged surface: 510.607
• Negative charged surface: 225.003
• Volume: 465.875
• Hydrophobic surface: 436.619
• Hydrophilic surface: 298.991

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 12
• 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