NCID-ZINC05492426

MMsINC code: MMs02465929

• Type: Neutral
• Formula: C₂₈H₃₂O₁₅
• SMILES: O1C(C)C(O)C(O)C(O)C1OC1=C(Oc2c(C1=O)c(O)c(O)c(OC1OC(C)C(O)C(O)C1O)c2)c1ccc(OC)cc1
• InChI: InChI=1/C28H32O15/c1-9-16(29)21(34)23(36)27(39-9)42-14-8-13-15(19(32)18(14)31)20(33)26(25(41-13)11-4-6-12(38-3)7-5-11)43-28-24(37)22(35)17(30)10(2)40-28/h4-10,16-17,21-24,27-32,34-37H,1-3H3/t9-,10+,16+,17-,21+,22-,23+,24-,27+,28-/m1/s1

Potential Energy
Epot(MMFF94)=261.793 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 608.549 g/mol
• logS: -3.79536
• SlogP: -0.8993
• Reactive groups: 1

Topological Properties

• Globularity: 0.0827629
• Sterimol/B1: 2.5856
• Sterimol/B2: 4.68191
• Sterimol/B3: 6.47233
• Sterimol/B4: 9.05083
• Sterimol/L: 19.4619

Surface and Volume Properties

• Accessible surface: 835.043
• Positive charged surface: 616.383
• Negative charged surface: 218.66
• Volume: 511
• Hydrophobic surface: 460.605
• Hydrophilic surface: 374.438

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 14
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0