PUBCHEM-ZINC01531146

MMsINC code: MMs02813431

• Type: Neutral
• Formula: C₉H₁₅N₃O₇
• SMILES: OC(=O)C(NCC(NCC(=O)N)C(O)=O)CC(O)=O
• InChI: InChI=1/C9H15N3O7/c10-6(13)3-12-5(9(18)19)2-11-4(8(16)17)1-7(14)15/h4-5,11-12H,1-3H2,(H2,10,13)(H,14,15)(H,16,17)(H,18,19)/t4-,5-/m0/s1

Potential Energy
Epot(MMFF94)=56.7749 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 277.233 g/mol
• logS: 0.72758
• SlogP: -2.968
• Reactive groups: 0

Topological Properties

• Globularity: 0.240547
• Sterimol/B1: 3.23744
• Sterimol/B2: 4.47436
• Sterimol/B3: 4.94947
• Sterimol/B4: 6.58766
• Sterimol/L: 12.2728

Surface and Volume Properties

• Accessible surface: 487.683
• Positive charged surface: 320.637
• Negative charged surface: 167.046
• Volume: 229.375
• Hydrophobic surface: 109.821
• Hydrophilic surface: 377.862

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 9
• 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