NCID-ZINC05614302

MMsINC code: MMs02480436

• Type: Neutral
• Formula: C₃H₅NO₄
• SMILES: OC(=O)CC(=O)NO
• InChI: InChI=1/C3H5NO4/c5-2(4-8)1-3(6)7/h8H,1H2,(H,4,5)(H,6,7)

Potential Energy
Epot(MMFF94)=28.7566 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 119.076 g/mol
• logS: 0.44975
• SlogP: -1.0335
• Reactive groups: 0

Topological Properties

• Globularity: 0.0251665
• Sterimol/B1: 2.11479
• Sterimol/B2: 2.37474
• Sterimol/B3: 2.37537
• Sterimol/B4: 3.86109
• Sterimol/L: 10.2699

Surface and Volume Properties

• Accessible surface: 263.957
• Positive charged surface: 156.822
• Negative charged surface: 107.135
• Volume: 90.75
• Hydrophobic surface: 44.2623
• Hydrophilic surface: 219.6947

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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