BACHEM-ZINC04899777

MMsINC code: MMs00485316

• Type: Neutral
• Formula: C₁₃H₂₄N₄O₆
• SMILES: OC(=O)C(NC(=O)CNC(=O)C(N)CCCCN)CCC(O)=O
• InChI: InChI=1/C13H24N4O6/c14-6-2-1-3-8(15)12(21)16-7-10(18)17-9(13(22)23)4-5-11(19)20/h8-9H,1-7,14-15H2,(H,16,21)(H,17,18)(H,19,20)(H,22,23)/t8-,9-/m0/s1

Potential Energy
Epot(MMFF94)=41.9889 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 332.357 g/mol
• logS: 0.00092
• SlogP: -2.0069
• Reactive groups: 0

Topological Properties

• Globularity: 0.0752297
• Sterimol/B1: 4.12201
• Sterimol/B2: 4.5574
• Sterimol/B3: 4.56078
• Sterimol/B4: 5.30044
• Sterimol/L: 18.5304

Surface and Volume Properties

• Accessible surface: 633.205
• Positive charged surface: 453.856
• Negative charged surface: 179.349
• Volume: 306.875
• Hydrophobic surface: 244.053
• Hydrophilic surface: 389.152

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0