PUBCHEM-ZINC04095654

MMsINC code: MMs03089476

• Type: Neutral
• Formula: C₁₂H₂₆N₄O₆
• SMILES: O1C(CN)C(O)C(O)C(N)C1OC1C(O)C(O)C(N)CC1N
• InChI: InChI=1/C12H26N4O6/c13-2-5-8(18)9(19)6(16)12(21-5)22-11-4(15)1-3(14)7(17)10(11)20/h3-12,17-20H,1-2,13-16H2/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1

Potential Energy
Epot(MMFF94)=109.982 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 322.362 g/mol
• logS: 1.78872
• SlogP: -5.1156
• Reactive groups: 0

Topological Properties

• Globularity: 0.158969
• Sterimol/B1: 2.74546
• Sterimol/B2: 3.99551
• Sterimol/B3: 4.34245
• Sterimol/B4: 6.36565
• Sterimol/L: 13.5574

Surface and Volume Properties

• Accessible surface: 518.136
• Positive charged surface: 420.067
• Negative charged surface: 98.0687
• Volume: 285.5
• Hydrophobic surface: 174.229
• Hydrophilic surface: 343.907

Pharmacophoric Properties

• Hydrogen bond donors: 8
• 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