NCID-ZINC01704324

MMsINC code: MMs02333153

• Type: Neutral
• Formula: C₃H₇NO₃
• SMILES: OC(=O)CN(O)C
• InChI: InChI=1/C3H7NO3/c1-4(7)2-3(5)6/h7H,2H2,1H3,(H,5,6)

Potential Energy
Epot(MMFF94)=40.434 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 105.093 g/mol
• logS: 0.84329
• SlogP: -0.608
• Reactive groups: 0

Topological Properties

• Globularity: 0.102008
• Sterimol/B1: 2.17134
• Sterimol/B2: 2.56738
• Sterimol/B3: 2.76924
• Sterimol/B4: 4.33693
• Sterimol/L: 8.91638

Surface and Volume Properties

• Accessible surface: 260.185
• Positive charged surface: 187.898
• Negative charged surface: 72.2865
• Volume: 92
• Hydrophobic surface: 110.551
• Hydrophilic surface: 149.634

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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