PUBCHEM-ZINC03870017

MMsINC code: MMs03079166

• Type: Neutral
• Formula: C₁₅H₂₆N₄O₈
• SMILES: OC(=O)C(NC(=O)CCC(NC(=O)C(N)C)C(O)=O)CCCC(N)C(O)=O
• InChI: InChI=1/C15H26N4O8/c1-7(16)12(21)19-10(15(26)27)5-6-11(20)18-9(14(24)25)4-2-3-8(17)13(22)23/h7-10H,2-6,16-17H2,1H3,(H,18,20)(H,19,21)(H,22,23)(H,24,25)(H,26,27)/t7-,8+,9+,10-/m1/s1

Potential Energy
Epot(MMFF94)=71.1804 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 390.393 g/mol
• logS: -0.32213
• SlogP: -2.1652
• Reactive groups: 0

Topological Properties

• Globularity: 0.06397
• Sterimol/B1: 2.70368
• Sterimol/B2: 3.07075
• Sterimol/B3: 4.40956
• Sterimol/B4: 9.48648
• Sterimol/L: 15.9365

Surface and Volume Properties

• Accessible surface: 689.476
• Positive charged surface: 457.403
• Negative charged surface: 232.073
• Volume: 349
• Hydrophobic surface: 227.247
• Hydrophilic surface: 462.229

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0