PUBCHEM-ZINC05187268

MMsINC code: MMs03221579

• Type: Neutral
• Formula: C₆H₁₁NO₃
• SMILES: OC(C(\N=C\C)C(O)=O)C
• InChI: InChI=1/C6H11NO3/c1-3-7-5(4(2)8)6(9)10/h3-5,8H,1-2H3,(H,9,10)/b7-3-/t4-,5+/m1/s1

Potential Energy
Epot(MMFF94)=3.10469e+08 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 145.158 g/mol
• logS: 0.15427
• SlogP: -0.0889
• Reactive groups: 0

Topological Properties

• Globularity: 0.28306
• Sterimol/B1: 2.23584
• Sterimol/B2: 3.18716
• Sterimol/B3: 3.70917
• Sterimol/B4: 5.23191
• Sterimol/L: 9.1183

Surface and Volume Properties

• Accessible surface: 328.545
• Positive charged surface: 214.737
• Negative charged surface: 113.808
• Volume: 139
• Hydrophobic surface: 154.52
• Hydrophilic surface: 174.025

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1