NCID-ZINC01569199

MMsINC code: MMs02229870

• Type: Ionized
• Formula: C₅H₈NO₃-
• SMILES: O=C([O-])CC\C=C\NO
• InChI: InChI=1/C5H9NO3/c7-5(8)3-1-2-4-6-9/h2,4,6,9H,1,3H2,(H,7,8)/p-1/b4-2+

Potential Energy
Epot(MMFF94)=9.60308 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.123 g/mol
• logS: 0.62201
• SlogP: -0.991
• Reactive groups: 0

Topological Properties

• Globularity: 0.0939359
• Sterimol/B1: 2.50328
• Sterimol/B2: 2.71388
• Sterimol/B3: 3.19899
• Sterimol/B4: 3.59334
• Sterimol/L: 11.5893

Surface and Volume Properties

• Accessible surface: 318.531
• Positive charged surface: 176.235
• Negative charged surface: 142.296
• Volume: 120.875
• Hydrophobic surface: 118.518
• Hydrophilic surface: 200.013

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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