NCID-ZINC01581119

MMsINC code: MMs02238570

• Type: Neutral
• Formula: C₃H₅NO₂
• SMILES: O=C(C(=O)N)C
• InChI: InChI=1/C3H5NO2/c1-2(5)3(4)6/h1H3,(H2,4,6)

Potential Energy
Epot(MMFF94)=13.7222 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 87.078 g/mol
• logS: -0.20781
• SlogP: -0.9393
• Reactive groups: 0

Topological Properties

• Globularity: 0.0455102
• Sterimol/B1: 1.99969
• Sterimol/B2: 2.51208
• Sterimol/B3: 3.29867
• Sterimol/B4: 3.50901
• Sterimol/L: 8.04955

Surface and Volume Properties

• Accessible surface: 238.497
• Positive charged surface: 142.038
• Negative charged surface: 96.4589
• Volume: 78.5
• Hydrophobic surface: 83.3881
• Hydrophilic surface: 155.1089

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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