NCID-ZINC02033577

MMsINC code: MMs02378691

• Type: Ionized
• Formula: C₆H₈NO₃-
• SMILES: O=C([O-])C1N(CCC1)C=O
• InChI: InChI=1/C6H9NO3/c8-4-7-3-1-2-5(7)6(9)10/h4-5H,1-3H2,(H,9,10)/p-1/t5-/m0/s1

Potential Energy
Epot(MMFF94)=26.1511 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 142.134 g/mol
• logS: -0.36207
• SlogP: -1.6429
• Reactive groups: 0

Topological Properties

• Globularity: 0.207519
• Sterimol/B1: 2.78879
• Sterimol/B2: 3.14418
• Sterimol/B3: 4.25301
• Sterimol/B4: 4.85745
• Sterimol/L: 8.60944

Surface and Volume Properties

• Accessible surface: 302.471
• Positive charged surface: 193.152
• Negative charged surface: 109.319
• Volume: 126.5
• Hydrophobic surface: 161.987
• Hydrophilic surface: 140.484

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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