NCID-ZINC04430784

MMsINC code: MMs02388465

• Type: Neutral
• Formula: C₁₂H₁₅NO₂
• SMILES: O=C(\C=C(\O)/C(C)(C)C)c1ccncc1
• InChI: InChI=1/C12H15NO2/c1-12(2,3)11(15)8-10(14)9-4-6-13-7-5-9/h4-8,15H,1-3H3/b11-8-

Potential Energy
Epot(MMFF94)=52.1824 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 205.257 g/mol
• logS: -1.22422
• SlogP: 2.7523
• Reactive groups: 1

Topological Properties

• Globularity: 0.071675
• Sterimol/B1: 2.62354
• Sterimol/B2: 3.58645
• Sterimol/B3: 3.65432
• Sterimol/B4: 5.49807
• Sterimol/L: 13.0268

Surface and Volume Properties

• Accessible surface: 424.334
• Positive charged surface: 283.131
• Negative charged surface: 141.203
• Volume: 209.375
• Hydrophobic surface: 301.934
• Hydrophilic surface: 122.4

Pharmacophoric Properties

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