NCID-ZINC05856373

MMsINC code: MMs02508786

• Type: Neutral
• Formula: C₁₇H₂₁N₃O₉
• SMILES: O1C(CN2CCOC2=O)C(OC(=O)C)C(OC(=O)C)C1N1C=C(C)C(=O)NC1=O
• InChI: InChI=1/C17H21N3O9/c1-8-6-20(16(24)18-14(8)23)15-13(28-10(3)22)12(27-9(2)21)11(29-15)7-19-4-5-26-17(19)25/h6,11-13,15H,4-5,7H2,1-3H3,(H,18,23,24)/t11-,12+,13-,15+/m0/s1

Potential Energy
Epot(MMFF94)=51.3474 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 411.367 g/mol
• logS: -1.61952
• SlogP: -0.5175
• Reactive groups: 0

Topological Properties

• Globularity: 0.235413
• Sterimol/B1: 1.969
• Sterimol/B2: 3.44707
• Sterimol/B3: 7.15444
• Sterimol/B4: 9.7782
• Sterimol/L: 14.058

Surface and Volume Properties

• Accessible surface: 632.065
• Positive charged surface: 397.35
• Negative charged surface: 234.715
• Volume: 345.875
• Hydrophobic surface: 390.907
• Hydrophilic surface: 241.158

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 1