PUBCHEM-ZINC05996652

MMsINC code: MMs03480679

• Type: Ionized
• Formula: C₅H₈NO₃-
• SMILES: O(\C=C\C(N)C(=O)[O-])C
• InChI: InChI=1/C5H9NO3/c1-9-3-2-4(6)5(7)8/h2-4H,6H2,1H3,(H,7,8)/p-1/b3-2+/t4-/m0/s1

Potential Energy
Epot(MMFF94)=43.6651 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.123 g/mol
• logS: 0.16838
• SlogP: -1.7763
• Reactive groups: 0

Topological Properties

• Globularity: 0.0846257
• Sterimol/B1: 2.90619
• Sterimol/B2: 2.99253
• Sterimol/B3: 3.31768
• Sterimol/B4: 4.01349
• Sterimol/L: 10.9123

Surface and Volume Properties

• Accessible surface: 312.951
• Positive charged surface: 194.908
• Negative charged surface: 118.043
• Volume: 121
• Hydrophobic surface: 151.208
• Hydrophilic surface: 161.743

Pharmacophoric Properties

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