NCID-ZINC04533424

MMsINC code: MMs02390134

• Type: Tautomer
• Formula: C₇H₁₃NO₂
• SMILES: O(CC)C(=O)\C=C(\NC)/C
• InChI: InChI=1/C7H13NO2/c1-4-10-7(9)5-6(2)8-3/h5,8H,4H2,1-3H3/b6-5+

Potential Energy
Epot(MMFF94)=32.3702 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 143.186 g/mol
• logS: -0.67159
• SlogP: 0.6727
• Reactive groups: 0

Topological Properties

• Globularity: 0.0289164
• Sterimol/B1: 2.46169
• Sterimol/B2: 2.61464
• Sterimol/B3: 2.89361
• Sterimol/B4: 3.70053
• Sterimol/L: 13.0504

Surface and Volume Properties

• Accessible surface: 361.601
• Positive charged surface: 273.914
• Negative charged surface: 87.6873
• Volume: 152.375
• Hydrophobic surface: 284.357
• Hydrophilic surface: 77.244

Pharmacophoric Properties

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