BACHEM-ZINC02034713

MMsINC code: MMs00482676

• Type: Neutral
• Formula: C₃H₇NO₃
• SMILES: OC(CN)C(O)=O
• InChI: InChI=1/C3H7NO3/c4-1-2(5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m1/s1

Potential Energy
Epot(MMFF94)=17.8434 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 105.093 g/mol
• logS: 0.9248
• SlogP: -1.6094
• Reactive groups: 0

Topological Properties

• Globularity: 0.17066
• Sterimol/B1: 2.5047
• Sterimol/B2: 2.62088
• Sterimol/B3: 3.42378
• Sterimol/B4: 3.92724
• Sterimol/L: 8.45913

Surface and Volume Properties

• Accessible surface: 263.028
• Positive charged surface: 180.842
• Negative charged surface: 82.1864
• Volume: 91.625
• Hydrophobic surface: 56.5969
• Hydrophilic surface: 206.4311

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• 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