ALFAAESAR-ZINC00295628

MMsINC code: MMs00020759

• Type: Neutral
• Formula: C₉H₁₃NO
• SMILES: O(C)c1ccc(cc1)C(N)C
• InChI: InChI=1/C9H13NO/c1-7(10)8-3-5-9(11-2)6-4-8/h3-7H,10H2,1-2H3/t7-/m1/s1

Potential Energy
Epot(MMFF94)=35.5345 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: 0.0795064
• Sterimol/B1: 2.09738
• Sterimol/B2: 3.26334
• Sterimol/B3: 4.17494
• Sterimol/B4: 4.24308
• Sterimol/L: 12.0508

Surface and Volume Properties

• Accessible surface: 358.876
• Positive charged surface: 253.575
• Negative charged surface: 105.301
• Volume: 163.375
• Hydrophobic surface: 274.063
• Hydrophilic surface: 84.813

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