PUBCHEM-ZINC05830178

MMsINC code: MMs03405046

• Type: Ionized
• Formula: C₃H₇NO₃
• SMILES: OCC([NH3+])C(=O)[O-]
• InChI: InChI=1/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m1/s1

Potential Energy
Epot(MMFF94)=3.39754 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 105.093 g/mol
• logS: 0.68874
• SlogP: -3.6609
• Reactive groups: 0

Topological Properties

• Globularity: 0.301366
• Sterimol/B1: 2.86758
• Sterimol/B2: 3.02854
• Sterimol/B3: 3.58405
• Sterimol/B4: 3.75046
• Sterimol/L: 7.71367

Surface and Volume Properties

• Accessible surface: 255.509
• Positive charged surface: 176.085
• Negative charged surface: 79.4237
• Volume: 89.625
• Hydrophobic surface: 66.0117
• Hydrophilic surface: 189.4973

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 2
• Basic groups: 1
• 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