NCID-ZINC05848325

MMsINC code: MMs02507212

• Type: Neutral
• Formula: C₁₃H₂₂N₄O₇
• SMILES: O(C(C)(C)C)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(O)=O
• InChI: InChI=1/C13H22N4O7/c1-13(2,3)24-12(23)17-6-10(20)15-4-8(18)14-5-9(19)16-7-11(21)22/h4-7H2,1-3H3,(H,14,18)(H,15,20)(H,16,19)(H,17,23)(H,21,22)

Potential Energy
Epot(MMFF94)=53.4766 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 346.34 g/mol
• logS: -1.33511
• SlogP: -2.0557
• Reactive groups: 0

Topological Properties

• Globularity: 0.0141096
• Sterimol/B1: 2.37481
• Sterimol/B2: 2.55173
• Sterimol/B3: 4.18102
• Sterimol/B4: 4.87442
• Sterimol/L: 23.8255

Surface and Volume Properties

• Accessible surface: 639.153
• Positive charged surface: 439.695
• Negative charged surface: 199.458
• Volume: 309.625
• Hydrophobic surface: 270.723
• Hydrophilic surface: 368.43

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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