PUBCHEM-ZINC06037209

MMsINC code: MMs03507235

• Type: Neutral
• Formula: C₁₅H₂₆N₄O₅
• SMILES: OC1CC(NC(=O)C(N)C(O)C)C(=O)NC(\C=C\C(=O)NCC1)C
• InChI: InChI=1/C15H26N4O5/c1-8-3-4-12(22)17-6-5-10(21)7-11(14(23)18-8)19-15(24)13(16)9(2)20/h3-4,8-11,13,20-21H,5-7,16H2,1-2H3,(H,17,22)(H,18,23)(H,19,24)/b4-3+/t8-,9+,10-,11-,13-/m0/s1

Potential Energy
Epot(MMFF94)=99.7894 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 342.396 g/mol
• logS: -1.10715
• SlogP: -2.4889
• Reactive groups: 0

Topological Properties

• Globularity: 0.0887964
• Sterimol/B1: 2.32434
• Sterimol/B2: 2.88539
• Sterimol/B3: 4.02244
• Sterimol/B4: 9.44893
• Sterimol/L: 15.1811

Surface and Volume Properties

• Accessible surface: 566.67
• Positive charged surface: 401.744
• Negative charged surface: 164.926
• Volume: 319.875
• Hydrophobic surface: 253.579
• Hydrophilic surface: 313.091

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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