NCID-ZINC01606052

MMsINC code: MMs02258119

• Type: Ionized
• Formula: C₅H₈NO₃-
• SMILES: O=C(NCC(=O)[O-])CC
• InChI: InChI=1/C5H9NO3/c1-2-4(7)6-3-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=10.5717 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.123 g/mol
• logS: -0.22853
• SlogP: -1.7375
• Reactive groups: 0

Topological Properties

• Globularity: 0.0461698
• Sterimol/B1: 2.37339
• Sterimol/B2: 2.37553
• Sterimol/B3: 3.29085
• Sterimol/B4: 3.56656
• Sterimol/L: 11.4366

Surface and Volume Properties

• Accessible surface: 310.217
• Positive charged surface: 186.853
• Negative charged surface: 123.364
• Volume: 120
• Hydrophobic surface: 146.122
• Hydrophilic surface: 164.095

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