FDA-ZINC03831196

MMsINC code: MMs01727120

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=120.207 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: 0.199336
• Sterimol/B1: 2.56189
• Sterimol/B2: 4.54875
• Sterimol/B3: 5.41455
• Sterimol/B4: 5.71078
• Sterimol/L: 13.1973

Surface and Volume Properties

• Accessible surface: 527.754
• Positive charged surface: 438.613
• Negative charged surface: 89.1416
• Volume: 287.5
• Hydrophobic surface: 184.99
• Hydrophilic surface: 342.764

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