NCID-ZINC01657056

MMsINC code: MMs02295248

• Type: Ionized
• Formula: C₆H₈NO₃-
• SMILES: O=C(N(C)C)\C=C\C(=O)[O-]
• InChI: InChI=1/C6H9NO3/c1-7(2)5(8)3-4-6(9)10/h3-4H,1-2H3,(H,9,10)/p-1/b4-3+

Potential Energy
Epot(MMFF94)=4.70988 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 142.134 g/mol
• logS: -0.41923
• SlogP: -1.6193
• Reactive groups: 0

Topological Properties

• Globularity: 0.0430213
• Sterimol/B1: 2.26755
• Sterimol/B2: 2.44605
• Sterimol/B3: 3.02807
• Sterimol/B4: 4.10091
• Sterimol/L: 11.1158

Surface and Volume Properties

• Accessible surface: 328.032
• Positive charged surface: 205.203
• Negative charged surface: 122.829
• Volume: 135.25
• Hydrophobic surface: 177.493
• Hydrophilic surface: 150.539

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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