NANOSIN-ZINC04255139

MMsINC code: MMs02204405

• Type: Neutral
• Formula: C₂₄H₃₂N₂O₁₀
• SMILES: O1C(CO)C(O)C(O)C(O)C1Nc1ccc(cc1)-c1ccc(NC2OC(CO)C(O)C(O)C2O)cc1
• InChI: InChI=1/C24H32N2O10/c27-9-15-17(29)19(31)21(33)23(35-15)25-13-5-1-11(2-6-13)12-3-7-14(8-4-12)26-24-22(34)20(32)18(30)16(10-28)36-24/h1-8,15-34H,9-10H2/t15-,16-,17-,18-,19+,20+,21+,22+,23-,24-/m1/s1

Potential Energy
Epot(MMFF94)=203.155 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 508.524 g/mol
• logS: -2.12828
• SlogP: -2.2228
• Reactive groups: 0

Topological Properties

• Globularity: 0.0482871
• Sterimol/B1: 2.93904
• Sterimol/B2: 3.72734
• Sterimol/B3: 5.87932
• Sterimol/B4: 6.09254
• Sterimol/L: 23.1981

Surface and Volume Properties

• Accessible surface: 809.364
• Positive charged surface: 545.62
• Negative charged surface: 252.672
• Volume: 449.875
• Hydrophobic surface: 437.741
• Hydrophilic surface: 371.623

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0