PUBCHEM-ZINC05282868

MMsINC code: MMs03231388

• Type: Tautomer
• Formula: C₈H₁₃NO₂
• SMILES: O=C/1CCCCC\C\1=C(/O)\N
• InChI: InChI=1/C8H13NO2/c9-8(11)6-4-2-1-3-5-7(6)10/h11H,1-5,9H2/b8-6-

Potential Energy
Epot(MMFF94)=28.6994 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 155.197 g/mol
• logS: -1.00359
• SlogP: 1.2479
• Reactive groups: 1

Topological Properties

• Globularity: 0.139291
• Sterimol/B1: 2.74323
• Sterimol/B2: 3.18554
• Sterimol/B3: 3.38352
• Sterimol/B4: 5.12939
• Sterimol/L: 9.81254

Surface and Volume Properties

• Accessible surface: 328.658
• Positive charged surface: 236.109
• Negative charged surface: 92.549
• Volume: 153.25
• Hydrophobic surface: 206.026
• Hydrophilic surface: 122.632

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 2
• 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