PUBCHEM-ZINC05963159

MMsINC code: MMs03463490

• Type: Neutral
• Formula: C₁₃H₂₄N₄O₆
• SMILES: OC(C(NC(=O)C(N)C(C)C)C(=O)NC(CC(=O)N)C(O)=O)C
• InChI: InChI=1/C13H24N4O6/c1-5(2)9(15)11(20)17-10(6(3)18)12(21)16-7(13(22)23)4-8(14)19/h5-7,9-10,18H,4,15H2,1-3H3,(H2,14,19)(H,16,21)(H,17,20)(H,22,23)/t6-,7+,9+,10+/m1/s1

Potential Energy
Epot(MMFF94)=76.8494 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 332.357 g/mol
• logS: -0.63878
• SlogP: -2.7199
• Reactive groups: 0

Topological Properties

• Globularity: 0.14481
• Sterimol/B1: 2.56492
• Sterimol/B2: 4.31622
• Sterimol/B3: 5.10231
• Sterimol/B4: 7.7417
• Sterimol/L: 15.0224

Surface and Volume Properties

• Accessible surface: 561.154
• Positive charged surface: 386.969
• Negative charged surface: 174.185
• Volume: 301.125
• Hydrophobic surface: 210.367
• Hydrophilic surface: 350.787

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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