ALFAAESAR-ZINC03832712

MMsINC code: MMs00024314

• Type: Neutral
• Formula: C₁₃H₁₆O₂
• SMILES: O=C(\C=C(\O)/C(C)(C)C)c1ccccc1
• InChI: InChI=1/C13H16O2/c1-13(2,3)12(15)9-11(14)10-7-5-4-6-8-10/h4-9,15H,1-3H3/b12-9-

Potential Energy
Epot(MMFF94)=56.8834 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 204.269 g/mol
• logS: -2.48236
• SlogP: 3.3573
• Reactive groups: 1

Topological Properties

• Globularity: 0.0640427
• Sterimol/B1: 2.48944
• Sterimol/B2: 3.57931
• Sterimol/B3: 3.66097
• Sterimol/B4: 5.58699
• Sterimol/L: 13.2107

Surface and Volume Properties

• Accessible surface: 431.104
• Positive charged surface: 249.803
• Negative charged surface: 181.302
• Volume: 215.25
• Hydrophobic surface: 325.182
• Hydrophilic surface: 105.922

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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