NCID-ZINC04963048

MMsINC code: MMs02419684

• Type: Neutral
• Formula: C₂₂H₃₀N₂O₁₃
• SMILES: O=C1NC(=O)N(C=C1C)C(OC)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)COC(=O)C
• InChI: InChI=1/C22H30N2O13/c1-10-8-24(22(31)23-20(10)30)21(32-7)19(37-15(6)29)18(36-14(5)28)17(35-13(4)27)16(34-12(3)26)9-33-11(2)25/h8,16-19,21H,9H2,1-7H3,(H,23,30,31)/t16-,17-,18-,19-,21-/m1/s1

Potential Energy
Epot(MMFF94)=68.027 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 530.483 g/mol
• logS: -2.42503
• SlogP: -0.2956
• Reactive groups: 0

Topological Properties

• Globularity: 0.292648
• Sterimol/B1: 4.44244
• Sterimol/B2: 5.57166
• Sterimol/B3: 5.60524
• Sterimol/B4: 6.37968
• Sterimol/L: 17.2203

Surface and Volume Properties

• Accessible surface: 767.691
• Positive charged surface: 487.981
• Negative charged surface: 279.71
• Volume: 462
• Hydrophobic surface: 573.932
• Hydrophilic surface: 193.759

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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