PUBCHEM-ZINC05138783

MMsINC code: MMs03210785

• Type: Neutral
• Formula: C₄H₇NO₄
• SMILES: OC(=O)C(N(O)C=O)C
• InChI: InChI=1/C4H7NO4/c1-3(4(7)8)5(9)2-6/h2-3,9H,1H3,(H,7,8)/t3-/m1/s1

Potential Energy
Epot(MMFF94)=34.0272 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 133.103 g/mol
• logS: 0.21417
• SlogP: -0.6929
• Reactive groups: 0

Topological Properties

• Globularity: 0.297237
• Sterimol/B1: 2.32287
• Sterimol/B2: 2.9377
• Sterimol/B3: 3.46304
• Sterimol/B4: 5.14496
• Sterimol/L: 8.76855

Surface and Volume Properties

• Accessible surface: 287.311
• Positive charged surface: 168.491
• Negative charged surface: 118.82
• Volume: 111.25
• Hydrophobic surface: 76.9735
• Hydrophilic surface: 210.3375

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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