IBS-ZINC00499399

MMsINC code: MMs01740453

• Type: Tautomer
• Formula: C₇H₁₁NO₂
• SMILES: O=C/1CCCC\C\1=C(/O)\N
• InChI: InChI=1/C7H11NO2/c8-7(10)5-3-1-2-4-6(5)9/h10H,1-4,8H2/b7-5-

Potential Energy
Epot(MMFF94)=22.2626 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 141.17 g/mol
• logS: -0.48837
• SlogP: 0.8578
• Reactive groups: 1

Topological Properties

• Globularity: 0.0871057
• Sterimol/B1: 2.4526
• Sterimol/B2: 2.55198
• Sterimol/B3: 3.33269
• Sterimol/B4: 5.32861
• Sterimol/L: 9.77899

Surface and Volume Properties

• Accessible surface: 312.214
• Positive charged surface: 232.703
• Negative charged surface: 79.5111
• Volume: 136.625
• Hydrophobic surface: 186.262
• Hydrophilic surface: 125.952

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