NCID-ZINC05432404

MMsINC code: MMs02461347

• Type: Neutral
• Formula: C₂₇H₃₀O₁₄
• SMILES: O1C(COC2OCC(O)C(O)C2O)C(O)C(O)C(O)C1Oc1cc(O)c2c(OC=C(C2=O)c2ccc(OC)cc2)c1
• InChI: InChI=1/C27H30O14/c1-36-12-4-2-11(3-5-12)14-8-37-17-7-13(6-15(28)19(17)20(14)30)40-27-25(35)23(33)22(32)18(41-27)10-39-26-24(34)21(31)16(29)9-38-26/h2-8,16,18,21-29,31-35H,9-10H2,1H3/t16-,18+,21-,22-,23-,24-,25-,26-,27+/m1/s1

Potential Energy
Epot(MMFF94)=227.962 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 578.523 g/mol
• logS: -3.26991
• SlogP: -1.341
• Reactive groups: 1

Topological Properties

• Globularity: 0.0377527
• Sterimol/B1: 3.56085
• Sterimol/B2: 3.80374
• Sterimol/B3: 5.7311
• Sterimol/B4: 8.50043
• Sterimol/L: 20.2898

Surface and Volume Properties

• Accessible surface: 841.58
• Positive charged surface: 610.333
• Negative charged surface: 231.248
• Volume: 491.875
• Hydrophobic surface: 536.828
• Hydrophilic surface: 304.752

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 13
• 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: 3
• Oprea's lead like rule: 0