NCID-ZINC04991386

MMsINC code: MMs02425206

• Type: Ionized
• Formula: C₅H₈NO₃-
• SMILES: O=C([O-])C1N(O)CCC1
• InChI: InChI=1/C5H9NO3/c7-5(8)4-2-1-3-6(4)9/h4,9H,1-3H2,(H,7,8)/p-1/t4-/m0/s1

Potential Energy
Epot(MMFF94)=33.5225 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.123 g/mol
• logS: 0.03046
• SlogP: -1.4101
• Reactive groups: 0

Topological Properties

• Globularity: 0.157092
• Sterimol/B1: 2.43951
• Sterimol/B2: 2.96132
• Sterimol/B3: 3.30152
• Sterimol/B4: 4.13632
• Sterimol/L: 8.59457

Surface and Volume Properties

• Accessible surface: 283.554
• Positive charged surface: 174.864
• Negative charged surface: 108.69
• Volume: 114.375
• Hydrophobic surface: 159.98
• Hydrophilic surface: 123.574

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