NCID-ZINC01690075

MMsINC code: MMs02322431

• Type: Ionized
• Formula: C₅H₆NO₃-
• SMILES: O=C(N\C=C\C(=O)[O-])C
• InChI: InChI=1/C5H7NO3/c1-4(7)6-3-2-5(8)9/h2-3H,1H3,(H,6,7)(H,8,9)/p-1/b3-2+

Potential Energy
Epot(MMFF94)=-1.25352 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 128.107 g/mol
• logS: -0.29933
• SlogP: -1.6139
• Reactive groups: 0

Topological Properties

• Globularity: 0.0171436
• Sterimol/B1: 2.32433
• Sterimol/B2: 2.42448
• Sterimol/B3: 2.82406
• Sterimol/B4: 3.79568
• Sterimol/L: 11.2271

Surface and Volume Properties

• Accessible surface: 301.86
• Positive charged surface: 142.346
• Negative charged surface: 159.514
• Volume: 115.375
• Hydrophobic surface: 128.512
• Hydrophilic surface: 173.348

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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