ALFAAESAR-ZINC00167032

MMsINC code: MMs00020619

• Type: Neutral
• Formula: C₉H₁₃NO₂
• SMILES: O(C)c1cccc(OC)c1CN
• InChI: InChI=1/C9H13NO2/c1-11-8-4-3-5-9(12-2)7(8)6-10/h3-5H,6,10H2,1-2H3

Potential Energy
Epot(MMFF94)=44.8982 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 167.208 g/mol
• logS: -1.15056
• SlogP: 1.4289
• Reactive groups: 0

Topological Properties

• Globularity: 0.0624725
• Sterimol/B1: 2.38688
• Sterimol/B2: 2.97255
• Sterimol/B3: 4.40951
• Sterimol/B4: 5.37497
• Sterimol/L: 11.848

Surface and Volume Properties

• Accessible surface: 382.438
• Positive charged surface: 315.682
• Negative charged surface: 66.7558
• Volume: 170.5
• Hydrophobic surface: 305.547
• Hydrophilic surface: 76.891

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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