PUBCHEM-ZINC04977734

MMsINC code: MMs03187234

• Type: Neutral
• Formula: C₄H₅NO₃
• SMILES: O=C1NC(C1)C(O)=O
• InChI: InChI=1/C4H5NO3/c6-3-1-2(5-3)4(7)8/h2H,1H2,(H,5,6)(H,7,8)/t2-/m0/s1

Potential Energy
Epot(MMFF94)=6.17836 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 115.088 g/mol
• logS: 0.21029
• SlogP: -1.0405
• Reactive groups: 0

Topological Properties

• Globularity: 0.180828
• Sterimol/B1: 2.23355
• Sterimol/B2: 2.59411
• Sterimol/B3: 3.21218
• Sterimol/B4: 4.294
• Sterimol/L: 9.15969

Surface and Volume Properties

• Accessible surface: 263.687
• Positive charged surface: 111.38
• Negative charged surface: 93.6201
• Volume: 94.125
• Hydrophobic surface: 71.3614
• Hydrophilic surface: 192.3256

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