PUBCHEM-ZINC05606650

MMsINC code: MMs03323091

• Type: Neutral
• Formula: C₁₃H₂₈N₄O₆
• SMILES: O1C(CN)C(OC)C(O)C(N)C1OC1C(O)C(O)C(N)CC1N
• InChI: InChI=1/C13H28N4O6/c1-21-12-6(3-14)22-13(7(17)9(12)19)23-11-5(16)2-4(15)8(18)10(11)20/h4-13,18-20H,2-3,14-17H2,1H3/t4-,5+,6+,7+,8-,9-,10-,11+,12+,13+/m0/s1

Potential Energy
Epot(MMFF94)=128.855 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 336.389 g/mol
• logS: 1.44354
• SlogP: -4.4615
• Reactive groups: 0

Topological Properties

• Globularity: 0.234096
• Sterimol/B1: 2.42472
• Sterimol/B2: 4.17509
• Sterimol/B3: 5.86807
• Sterimol/B4: 6.05286
• Sterimol/L: 13.5304

Surface and Volume Properties

• Accessible surface: 524.407
• Positive charged surface: 463.328
• Negative charged surface: 61.0798
• Volume: 307.25
• Hydrophobic surface: 249.7
• Hydrophilic surface: 274.707

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

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