PUBCHEM-ZINC01531147

MMsINC code: MMs02813433

• 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)=57.9465 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: 0.117784
• Sterimol/B1: 3.298
• Sterimol/B2: 3.53137
• Sterimol/B3: 4.05022
• Sterimol/B4: 7.04185
• Sterimol/L: 12.9366

Surface and Volume Properties

• Accessible surface: 482.943
• Positive charged surface: 313.196
• Negative charged surface: 169.747
• Volume: 229.875
• Hydrophobic surface: 107.54
• Hydrophilic surface: 375.403

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