PUBCHEM-ZINC01610018

MMsINC code: MMs02816110

• Type: Neutral
• Formula: C₁₃H₂₀N₄O₈
• SMILES: O1C(CO)C(O)C(O)C(O)C1N(C(=O)C)C=1C(=O)N(C)C(=O)NC=1N
• InChI: InChI=1/C13H20N4O8/c1-4(19)17(6-10(14)15-13(24)16(2)11(6)23)12-9(22)8(21)7(20)5(3-18)25-12/h5,7-9,12,18,20-22H,3,14H2,1-2H3,(H,15,24)/t5-,7+,8+,9-,12-/m0/s1

Potential Energy
Epot(MMFF94)=85.8755 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 360.323 g/mol
• logS: 0.14528
• SlogP: -4.0558
• Reactive groups: 0

Topological Properties

• Globularity: 0.361596
• Sterimol/B1: 2.35905
• Sterimol/B2: 2.64163
• Sterimol/B3: 6.71229
• Sterimol/B4: 7.73478
• Sterimol/L: 11.5385

Surface and Volume Properties

• Accessible surface: 530.605
• Positive charged surface: 400.044
• Negative charged surface: 130.561
• Volume: 297.5
• Hydrophobic surface: 233.665
• Hydrophilic surface: 296.94

Pharmacophoric Properties

• Hydrogen bond donors: 6
• 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