CHEMSTAR-ZINC04180494

MMsINC code: MMs01110599

• Type: Ionized
• Formula: C₃H₄NO₅-
• SMILES: OC(C[N+](=O)[O-])C(=O)[O-]
• InChI: InChI=1/C3H5NO5/c5-2(3(6)7)1-4(8)9/h2,5H,1H2,(H,6,7)/p-1/t2-/m1/s1

Potential Energy
Epot(MMFF94)=11.2846 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 134.067 g/mol
• logS: -0.405
• SlogP: -2.6261
• Reactive groups: 1

Topological Properties

• Globularity: 0.201217
• Sterimol/B1: 2.52188
• Sterimol/B2: 3.21982
• Sterimol/B3: 3.42679
• Sterimol/B4: 3.74213
• Sterimol/L: 8.87852

Surface and Volume Properties

• Accessible surface: 265.091
• Positive charged surface: 97.6867
• Negative charged surface: 167.405
• Volume: 95.25
• Hydrophobic surface: 58.5141
• Hydrophilic surface: 206.5769

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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