NCID-ZINC05371896

MMsINC code: MMs02456244

• Type: Neutral
• Formula: C₂₅H₃₂N₂O₁₂
• SMILES: O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(NC(=O)C(NC(OCc2ccccc2)=O)C)C1OC(=O)C
• InChI: InChI=1/C25H32N2O12/c1-13(26-25(33)35-11-18-9-7-6-8-10-18)23(32)27-20-22(37-16(4)30)21(36-15(3)29)19(12-34-14(2)28)39-24(20)38-17(5)31/h6-10,13,19-22,24H,11-12H2,1-5H3,(H,26,33)(H,27,32)/t13-,19-,20-,21+,22-,24-/m0/s1

Potential Energy
Epot(MMFF94)=81.681 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 552.533 g/mol
• logS: -3.94194
• SlogP: 0.767
• Reactive groups: 0

Topological Properties

• Globularity: 0.0959047
• Sterimol/B1: 2.03557
• Sterimol/B2: 6.45234
• Sterimol/B3: 7.50843
• Sterimol/B4: 8.36486
• Sterimol/L: 22.2836

Surface and Volume Properties

• Accessible surface: 912.806
• Positive charged surface: 552.215
• Negative charged surface: 360.592
• Volume: 495.75
• Hydrophobic surface: 669.756
• Hydrophilic surface: 243.05

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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