NCID-ZINC05440132

MMsINC code: MMs02463151

• Type: Neutral
• Formula: C₂₈H₃₁NO₁₀
• SMILES: O1C2Oc3c(cc(O)c4c3C(=O)c3c(C4=O)c(O)c4c(CC(O)(CC4OC)C)c3)C1(C)C(O)C(N(C)C)C2O
• InChI: InChI=1/C28H31NO10/c1-27(36)8-10-6-11-16(21(32)15(10)14(9-27)37-5)22(33)17-13(30)7-12-24(18(17)20(11)31)38-26-23(34)19(29(3)4)25(35)28(12,2)39-26/h6-7,14,19,23,25-26,30,32,34-36H,8-9H2,1-5H3/t14-,19-,23-,25+,26+,27+,28+/m0/s1

Potential Energy
Epot(MMFF94)=207.12 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 541.553 g/mol
• logS: -3.95262
• SlogP: 1.28077
• Reactive groups: 0

Topological Properties

• Globularity: 0.076346
• Sterimol/B1: 2.28911
• Sterimol/B2: 4.25738
• Sterimol/B3: 5.70436
• Sterimol/B4: 8.3504
• Sterimol/L: 18.7785

Surface and Volume Properties

• Accessible surface: 744.862
• Positive charged surface: 577.412
• Negative charged surface: 167.45
• Volume: 469.375
• Hydrophobic surface: 470.485
• Hydrophilic surface: 274.377

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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