PUBCHEM-ZINC04533739

MMsINC code: MMs03130768

• Type: Neutral
• Formula: C₉H₁₄N₂O₇
• SMILES: OC(=O)C(NC(=O)C(N)CC(O)=O)CCC(O)=O
• InChI: InChI=1/C9H14N2O7/c10-4(3-7(14)15)8(16)11-5(9(17)18)1-2-6(12)13/h4-5H,1-3,10H2,(H,11,16)(H,12,13)(H,14,15)(H,17,18)/t4-,5-/m1/s1

Potential Energy
Epot(MMFF94)=27.627 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 262.218 g/mol
• logS: 0.5924
• SlogP: -1.7774
• Reactive groups: 0

Topological Properties

• Globularity: 0.12861
• Sterimol/B1: 3.22769
• Sterimol/B2: 4.12677
• Sterimol/B3: 4.9773
• Sterimol/B4: 5.13331
• Sterimol/L: 13.6304

Surface and Volume Properties

• Accessible surface: 468.158
• Positive charged surface: 293.365
• Negative charged surface: 174.794
• Volume: 218
• Hydrophobic surface: 109.932
• Hydrophilic surface: 358.226

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• 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: 0
• Oprea's lead like rule: 1