ALFAAESAR-ZINC02567337

MMsINC code: MMs00023879

• Type: Neutral
• Formula: C₉H₁₃NO
• SMILES: O(C)c1cc(ccc1)C(N)C
• InChI: InChI=1/C9H13NO/c1-7(10)8-4-3-5-9(6-8)11-2/h3-7H,10H2,1-2H3/t7-/m1/s1

Potential Energy
Epot(MMFF94)=35.0943 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 151.209 g/mol
• logS: -1.42739
• SlogP: 1.8104
• Reactive groups: 0

Topological Properties

• Globularity: 0.0765048
• Sterimol/B1: 2.06775
• Sterimol/B2: 2.66311
• Sterimol/B3: 4.17073
• Sterimol/B4: 5.1058
• Sterimol/L: 11.517

Surface and Volume Properties

• Accessible surface: 358.925
• Positive charged surface: 254.67
• Negative charged surface: 104.255
• Volume: 163.125
• Hydrophobic surface: 273.756
• Hydrophilic surface: 85.169

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1