NCID-ZINC04533424

MMsINC code: MMs02390133

• Type: Neutral
• 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)=25.4157 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: 0.0312083
• Sterimol/B1: 2.46333
• Sterimol/B2: 2.61844
• Sterimol/B3: 3.64854
• Sterimol/B4: 4.10125
• Sterimol/L: 11.9993

Surface and Volume Properties

• Accessible surface: 361.832
• Positive charged surface: 272.002
• Negative charged surface: 89.8303
• Volume: 152.125
• Hydrophobic surface: 293.864
• Hydrophilic surface: 67.968

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