NCID-ZINC01565157

MMsINC code: MMs02226756

• Type: Ionized
• Formula: C₅H₆NO₃-
• SMILES: O=C(NCC(=O)[O-])C=C
• InChI: InChI=1/C5H7NO3/c1-2-4(7)6-3-5(8)9/h2H,1,3H2,(H,6,7)(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=13.7143 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 128.107 g/mol
• logS: -0.51563
• SlogP: -1.9615
• Reactive groups: 0

Topological Properties

• Globularity: 0.0182197
• Sterimol/B1: 2.3745
• Sterimol/B2: 2.37455
• Sterimol/B3: 3.46259
• Sterimol/B4: 3.46329
• Sterimol/L: 11.3546

Surface and Volume Properties

• Accessible surface: 301.183
• Positive charged surface: 147.401
• Negative charged surface: 153.782
• Volume: 116.25
• Hydrophobic surface: 117.175
• Hydrophilic surface: 184.008

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