PUBCHEM-ZINC05112795

MMsINC code: MMs03201214

• Type: Neutral
• Formula: C₃H₇NO₃
• SMILES: OC(=O)CNCO
• InChI: InChI=1/C3H7NO3/c5-2-4-1-3(6)7/h4-5H,1-2H2,(H,6,7)

Potential Energy
Epot(MMFF94)=2.18729 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 105.093 g/mol
• logS: 1.14372
• SlogP: -1.3896
• Reactive groups: 0

Topological Properties

• Globularity: 0.0880008
• Sterimol/B1: 2.25071
• Sterimol/B2: 2.55919
• Sterimol/B3: 2.73869
• Sterimol/B4: 3.56547
• Sterimol/L: 9.79053

Surface and Volume Properties

• Accessible surface: 269.872
• Positive charged surface: 191.616
• Negative charged surface: 78.256
• Volume: 93.75
• Hydrophobic surface: 78.7125
• Hydrophilic surface: 191.1595

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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