ALFAAESAR-ZINC02039265

MMsINC code: MMs00022480

• Type: Ionized
• Formula: C₈H₁₂NO+
• SMILES: O(CC[NH3+])c1ccccc1
• InChI: InChI=1/C8H11NO/c9-6-7-10-8-4-2-1-3-5-8/h1-5H,6-7,9H2/p+1

Potential Energy
Epot(MMFF94)=28.116 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 138.19 g/mol
• logS: -1.10223
• SlogP: 0.3073
• Reactive groups: 0

Topological Properties

• Globularity: 0.0490056
• Sterimol/B1: 2.6891
• Sterimol/B2: 3.04621
• Sterimol/B3: 3.60244
• Sterimol/B4: 3.73827
• Sterimol/L: 11.52

Surface and Volume Properties

• Accessible surface: 349.187
• Positive charged surface: 258.864
• Negative charged surface: 90.3224
• Volume: 150
• Hydrophobic surface: 269.159
• Hydrophilic surface: 80.028

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 1
• 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