NCID-ZINC05579140

MMsINC code: MMs02477481

• Type: Neutral
• Formula: C₁₃H₂₂N₄O₈
• SMILES: OC(=O)C(N)CCC(=O)NC(CCC(=O)N(O)C)C(=O)NCC(O)=O
• InChI: InChI=1/C13H22N4O8/c1-17(25)10(19)5-3-8(12(22)15-6-11(20)21)16-9(18)4-2-7(14)13(23)24/h7-8,25H,2-6,14H2,1H3,(H,15,22)(H,16,18)(H,20,21)(H,23,24)/t7-,8-/m0/s1

Potential Energy
Epot(MMFF94)=74.2414 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 362.339 g/mol
• logS: 0.23794
• SlogP: -2.5081
• Reactive groups: 0

Topological Properties

• Globularity: 0.0428524
• Sterimol/B1: 2.13582
• Sterimol/B2: 2.6602
• Sterimol/B3: 3.32125
• Sterimol/B4: 10.3831
• Sterimol/L: 17.9

Surface and Volume Properties

• Accessible surface: 621.529
• Positive charged surface: 425.371
• Negative charged surface: 196.158
• Volume: 313.375
• Hydrophobic surface: 235.605
• Hydrophilic surface: 385.924

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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