NCID-ZINC05085730

MMsINC code: MMs02439022

• Type: Neutral
• Formula: C₂₁H₃₁N₃O₈
• SMILES: O1C(COC(=O)CCC)C(OC(=O)CCC)C(O)C1N1C=CC(=NC1=O)NC(=O)CCC
• InChI: InChI=1/C21H31N3O8/c1-4-7-15(25)22-14-10-11-24(21(29)23-14)20-18(28)19(32-17(27)9-6-3)13(31-20)12-30-16(26)8-5-2/h10-11,13,18-20,28H,4-9,12H2,1-3H3,(H,22,23,25,29)/t13-,18-,19+,20-/m0/s1

Potential Energy
Epot(MMFF94)=58.4907 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 453.492 g/mol
• logS: -3.7482
• SlogP: 1.3915
• Reactive groups: 1

Topological Properties

• Globularity: 0.0777337
• Sterimol/B1: 3.27589
• Sterimol/B2: 5.41745
• Sterimol/B3: 6.9604
• Sterimol/B4: 9.41425
• Sterimol/L: 20.6534

Surface and Volume Properties

• Accessible surface: 812.211
• Positive charged surface: 565.009
• Negative charged surface: 247.201
• Volume: 423.25
• Hydrophobic surface: 528.632
• Hydrophilic surface: 283.579

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: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0