NCID-ZINC01733657

MMsINC code: MMs02356050

• Type: Neutral
• Formula: C₃H₅NO₃
• SMILES: OC(=O)CNC=O
• InChI: InChI=1/C3H5NO3/c5-2-4-1-3(6)7/h2H,1H2,(H,4,5)(H,6,7)

Potential Energy
Epot(MMFF94)=4.9522 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 103.077 g/mol
• logS: 0.34477
• SlogP: -1.183
• Reactive groups: 0

Topological Properties

• Globularity: 0.0353676
• Sterimol/B1: 2.37478
• Sterimol/B2: 2.37533
• Sterimol/B3: 2.38328
• Sterimol/B4: 3.68043
• Sterimol/L: 9.26251

Surface and Volume Properties

• Accessible surface: 253.771
• Positive charged surface: 168.75
• Negative charged surface: 85.021
• Volume: 85.375
• Hydrophobic surface: 57.6873
• Hydrophilic surface: 196.0837

Pharmacophoric Properties

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