PUBCHEM-ZINC05606804

MMsINC code: MMs03323157

• Type: Neutral
• Formula: C₁₃H₂₈N₄O₆
• SMILES: O1C(CN)C(O)C(OC)C(N)C1OC1C(O)C(O)C(N)CC1N
• InChI: InChI=1/C13H28N4O6/c1-21-12-7(17)13(22-6(3-14)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)=138.449 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: 0.195184
• Sterimol/B1: 2.24945
• Sterimol/B2: 3.60274
• Sterimol/B3: 4.97722
• Sterimol/B4: 8.09274
• Sterimol/L: 13.6033

Surface and Volume Properties

• Accessible surface: 555.647
• Positive charged surface: 481.577
• Negative charged surface: 74.0703
• Volume: 307.75
• Hydrophobic surface: 256.526
• Hydrophilic surface: 299.121

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