PUBCHEM-ZINC06452572

MMsINC code: MMs03741317

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=41.8009 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: 0.0891666
• Sterimol/B1: 3.12576
• Sterimol/B2: 3.21596
• Sterimol/B3: 3.39673
• Sterimol/B4: 3.66807
• Sterimol/L: 10.3945

Surface and Volume Properties

• Accessible surface: 312.311
• Positive charged surface: 197.429
• Negative charged surface: 114.882
• Volume: 120.5
• Hydrophobic surface: 152.68
• Hydrophilic surface: 159.631

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