PUBCHEM-ZINC06620283

MMsINC code: MMs03822790

• Type: Neutral
• Formula: C₃H₅NO₅
• SMILES: OC(=O)CN(O)C(O)=O
• InChI: InChI=1/C3H5NO5/c5-2(6)1-4(9)3(7)8/h9H,1H2,(H,5,6)(H,7,8)

Potential Energy
Epot(MMFF94)=11.6181 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 135.075 g/mol
• logS: 0.77317
• SlogP: -0.5598
• Reactive groups: 0

Topological Properties

• Globularity: 0.138463
• Sterimol/B1: 2.4842
• Sterimol/B2: 2.87632
• Sterimol/B3: 3.64492
• Sterimol/B4: 3.88152
• Sterimol/L: 9.22049

Surface and Volume Properties

• Accessible surface: 278.803
• Positive charged surface: 164.457
• Negative charged surface: 114.346
• Volume: 100.375
• Hydrophobic surface: 34.9858
• Hydrophilic surface: 243.8172

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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