NCID-ZINC05618574

MMsINC code: MMs02480935

• Type: Neutral
• Formula: C₂₈H₃₂O₁₅
• SMILES: O1C(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C(O)C1Oc1c2c(cc(OC)c1)C(=O)c1c(C2=O)c(O)cc(c1)C
• InChI: InChI=1/C28H32O15/c1-9-3-11-17(13(30)4-9)22(34)18-12(19(11)31)5-10(39-2)6-14(18)41-28-26(38)24(36)21(33)16(43-28)8-40-27-25(37)23(35)20(32)15(7-29)42-27/h3-6,15-16,20-21,23-30,32-33,35-38H,7-8H2,1-2H3/t15-,16-,20+,21+,23+,24+,25+,26-,27-,28+/m0/s1

Potential Energy
Epot(MMFF94)=222.234 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 608.549 g/mol
• logS: -3.16701
• SlogP: -2.51248
• Reactive groups: 0

Topological Properties

• Globularity: 0.30994
• Sterimol/B1: 2.19642
• Sterimol/B2: 4.66514
• Sterimol/B3: 8.12827
• Sterimol/B4: 10.9133
• Sterimol/L: 16.7047

Surface and Volume Properties

• Accessible surface: 834.007
• Positive charged surface: 604.744
• Negative charged surface: 229.263
• Volume: 513.125
• Hydrophobic surface: 452.754
• Hydrophilic surface: 381.253

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 15
• 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