NCID-ZINC05810210

MMsINC code: MMs02499869

• Type: Neutral
• Formula: C₂₈H₂₄N₂O₁₀
• SMILES: O1CC2C(C(c3c(cc4OCOc4c3)C2NC(=O)c2cc([N+](=O)[O-])ccc2)c2cc(OC)c(O)c(OC)c2)C1=O
• InChI: InChI=1/C28H24N2O10/c1-36-21-7-14(8-22(37-2)26(21)31)23-16-9-19-20(40-12-39-19)10-17(16)25(18-11-38-28(33)24(18)23)29-27(32)13-4-3-5-15(6-13)30(34)35/h3-10,18,23-25,31H,11-12H2,1-2H3,(H,29,32)/t18-,23+,24-,25+/m0/s1

Potential Energy
Epot(MMFF94)=179.788 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 548.504 g/mol
• logS: -5.9992
• SlogP: 3.5476
• Reactive groups: 0

Topological Properties

• Globularity: 0.151625
• Sterimol/B1: 2.38801
• Sterimol/B2: 5.76881
• Sterimol/B3: 7.07524
• Sterimol/B4: 7.28702
• Sterimol/L: 19.2827

Surface and Volume Properties

• Accessible surface: 758.686
• Positive charged surface: 479.705
• Negative charged surface: 278.98
• Volume: 463.625
• Hydrophobic surface: 485.612
• Hydrophilic surface: 273.074

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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