PUBCHEM-ZINC03581296

MMsINC code: MMs03017021

• Type: Neutral
• Formula: C₃H₅NO₃
• SMILES: OC(=O)C(N)C=O
• InChI: InChI=1/C3H5NO3/c4-2(1-5)3(6)7/h1-2H,4H2,(H,6,7)/t2-/m1/s1

Potential Energy
Epot(MMFF94)=28.1596 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 103.077 g/mol
• logS: 0.68971
• SlogP: -1.4028
• Reactive groups: 1

Topological Properties

• Globularity: 0.191315
• Sterimol/B1: 2.39983
• Sterimol/B2: 2.4427
• Sterimol/B3: 3.24386
• Sterimol/B4: 4.35716
• Sterimol/L: 7.88502

Surface and Volume Properties

• Accessible surface: 247.998
• Positive charged surface: 155.372
• Negative charged surface: 92.6256
• Volume: 85.75
• Hydrophobic surface: 39.438
• Hydrophilic surface: 208.56

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