CHEMSTAR-ZINC04180494

MMsINC code: MMs01110598

• Type: Neutral
• Formula: C₃H₅NO₅
• 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)/t2-/m1/s1

Potential Energy
Epot(MMFF94)=9.41548 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 135.075 g/mol
• logS: -0.14455
• SlogP: -1.2914
• Reactive groups: 1

Topological Properties

• Globularity: 0.179743
• Sterimol/B1: 2.48833
• Sterimol/B2: 2.5276
• Sterimol/B3: 3.48199
• Sterimol/B4: 3.95477
• Sterimol/L: 9.24856

Surface and Volume Properties

• Accessible surface: 276.38
• Positive charged surface: 126.787
• Negative charged surface: 149.594
• Volume: 99
• Hydrophobic surface: 52.8329
• Hydrophilic surface: 223.5471

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• 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