NCID-ZINC05648978

MMsINC code: MMs02483243

• Type: Neutral
• Formula: C₂₈H₃₁NO₁₁
• SMILES: O1C(C)C(O)C(N)CC1OC1c2c(CC(O)(C(=O)C)C1OC)c(O)c1c(C(=O)c3c(cccc3OC)C1=O)c2O
• InChI: InChI=1/C28H31NO11/c1-10-21(31)14(29)8-16(39-10)40-26-18-13(9-28(36,11(2)30)27(26)38-4)23(33)19-20(25(18)35)24(34)17-12(22(19)32)6-5-7-15(17)37-3/h5-7,10,14,16,21,26-27,31,33,35-36H,8-9,29H2,1-4H3/t10-,14-,16+,21-,26-,27+,28-/m1/s1

Potential Energy
Epot(MMFF94)=212.089 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 557.552 g/mol
• logS: -3.98037
• SlogP: 0.74927
• Reactive groups: 0

Topological Properties

• Globularity: 0.179353
• Sterimol/B1: 2.37331
• Sterimol/B2: 5.82515
• Sterimol/B3: 6.86371
• Sterimol/B4: 7.52998
• Sterimol/L: 16.1537

Surface and Volume Properties

• Accessible surface: 729.063
• Positive charged surface: 506.587
• Negative charged surface: 222.476
• Volume: 483.375
• Hydrophobic surface: 454.151
• Hydrophilic surface: 274.912

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 12
• 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