PUBCHEM-ZINC05426311

MMsINC code: MMs03266976

• Type: Neutral
• Formula: C₃H₅NO₂
• SMILES: OC(=O)C1NC1
• InChI: InChI=1/C3H5NO2/c5-3(6)2-1-4-2/h2,4H,1H2,(H,5,6)/t2-/m1/s1

Potential Energy
Epot(MMFF94)=18.48 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 87.078 g/mol
• logS: 0.49784
• SlogP: -0.9572
• Reactive groups: 1

Topological Properties

• Globularity: 0.162951
• Sterimol/B1: 2.19875
• Sterimol/B2: 2.52137
• Sterimol/B3: 3.07712
• Sterimol/B4: 3.561
• Sterimol/L: 7.72358

Surface and Volume Properties

• Accessible surface: 237.021
• Positive charged surface: 140.337
• Negative charged surface: 96.6845
• Volume: 78.25
• Hydrophobic surface: 94.2078
• Hydrophilic surface: 142.8132

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