NCID-ZINC04995655

MMsINC code: MMs02426192

• Type: Neutral
• Formula: C₂₉H₃₁NO₁₁
• SMILES: O1C2Oc3c(cc(O)c4c3C(=O)c3c(C4=O)c(O)c4c(c3)C(C(OC)=O)C(O)(CC4)C)C1(C)C(O)C(N(C)C)C2O
• InChI: InChI=1/C29H31NO11/c1-28(38)7-6-10-11(18(28)26(37)39-5)8-12-15(20(10)32)22(34)16-14(31)9-13-24(17(16)21(12)33)40-27-23(35)19(30(3)4)25(36)29(13,2)41-27/h8-9,18-19,23,25,27,31-32,35-36,38H,6-7H2,1-5H3/t18-,19+,23-,25+,27-,28+,29-/m1/s1

Potential Energy
Epot(MMFF94)=216.553 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 569.563 g/mol
• logS: -4.15418
• SlogP: 0.75437
• Reactive groups: 0

Topological Properties

• Globularity: 0.0801224
• Sterimol/B1: 3.72321
• Sterimol/B2: 5.52903
• Sterimol/B3: 5.74422
• Sterimol/B4: 6.77068
• Sterimol/L: 18.4211

Surface and Volume Properties

• Accessible surface: 777.088
• Positive charged surface: 585.777
• Negative charged surface: 191.311
• Volume: 487.875
• Hydrophobic surface: 468.992
• Hydrophilic surface: 308.096

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