NCID-ZINC05581707

MMsINC code: MMs02478022

• Type: Neutral
• Formula: C₂₈H₃₂N₂O₉
• SMILES: O1C(CO)C(O)C(O)C(O)C1N1c2c(cccc2)C(CC(OC)=O)C1c1[nH]c2c(cccc2)c1CC(OC)=O
• InChI: InChI=1/C28H32N2O9/c1-37-21(32)11-16-14-7-3-5-9-18(14)29-23(16)24-17(12-22(33)38-2)15-8-4-6-10-19(15)30(24)28-27(36)26(35)25(34)20(13-31)39-28/h3-10,17,20,24-29,31,34-36H,11-13H2,1-2H3/t17-,20-,24-,25+,26+,27+,28-/m0/s1

Potential Energy
Epot(MMFF94)=206.428 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 540.569 g/mol
• logS: -3.67678
• SlogP: 0.98677
• Reactive groups: 1

Topological Properties

• Globularity: 0.563764
• Sterimol/B1: 2.26638
• Sterimol/B2: 3.93584
• Sterimol/B3: 8.50656
• Sterimol/B4: 10.7615
• Sterimol/L: 15.7077

Surface and Volume Properties

• Accessible surface: 782.272
• Positive charged surface: 550.786
• Negative charged surface: 227.948
• Volume: 489.25
• Hydrophobic surface: 584.5
• Hydrophilic surface: 197.772

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• 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