SIAL-ZINC04533845

MMsINC code: MMs03918906

• Type: Neutral
• Formula: C₁₂H₁₇N₃O₁₀
• SMILES: OC(=O)C(NC(=O)C(NC(=O)C(N)CC(O)=O)CC(O)=O)CC(O)=O
• InChI: InChI=1/C12H17N3O10/c13-4(1-7(16)17)10(22)14-5(2-8(18)19)11(23)15-6(12(24)25)3-9(20)21/h4-6H,1-3,13H2,(H,14,22)(H,15,23)(H,16,17)(H,18,19)(H,20,21)(H,24,25)/t4-,5+,6-/m0/s1

Potential Energy
Epot(MMFF94)=41.2313 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 363.279 g/mol
• logS: 0.74384
• SlogP: -3.208
• Reactive groups: 0

Topological Properties

• Globularity: 0.0550456
• Sterimol/B1: 3.06886
• Sterimol/B2: 3.43139
• Sterimol/B3: 5.3256
• Sterimol/B4: 6.13737
• Sterimol/L: 16.5692

Surface and Volume Properties

• Accessible surface: 579.253
• Positive charged surface: 356.953
• Negative charged surface: 222.3
• Volume: 289.5
• Hydrophobic surface: 119.805
• Hydrophilic surface: 459.448

Pharmacophoric Properties

• Hydrogen bond donors: 11
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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