PUBCHEM-ZINC05606844

MMsINC code: MMs03323175

• Type: Ionized
• Formula: C₁₃H₃₁N₄O₆+3
• SMILES: O1C(C[NH3+])C(O)C(OC)C(N)C1OC1C(O)C(O)C([NH3+])CC1[NH3+]
• 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/p+3/t4-,5+,6+,7+,8-,9-,10-,11+,12-,13-/m0/s1

Potential Energy
Epot(MMFF94)=105.728 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 339.413 g/mol
• logS: 1.51671
• SlogP: -6.6119
• Reactive groups: 0

Topological Properties

• Globularity: 0.149303
• Sterimol/B1: 2.29497
• Sterimol/B2: 3.31024
• Sterimol/B3: 4.51548
• Sterimol/B4: 8.18271
• Sterimol/L: 13.4272

Surface and Volume Properties

• Accessible surface: 550.863
• Positive charged surface: 489.765
• Negative charged surface: 61.0983
• Volume: 312.75
• Hydrophobic surface: 253.205
• Hydrophilic surface: 297.658

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 3
• 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