PUBCHEM-ZINC05434364

MMsINC code: MMs03268834

• Type: Neutral
• Formula: C₈H₁₅NO
• SMILES: O=C(C)C1N(CCCC1)C
• InChI: InChI=1/C8H15NO/c1-7(10)8-5-3-4-6-9(8)2/h8H,3-6H2,1-2H3/t8-/m0/s1

Potential Energy
Epot(MMFF94)=32.7242 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 141.214 g/mol
• logS: -0.58129
• SlogP: 1.0597
• Reactive groups: 0

Topological Properties

• Globularity: 0.150498
• Sterimol/B1: 2.59802
• Sterimol/B2: 3.25618
• Sterimol/B3: 3.39126
• Sterimol/B4: 5.2293
• Sterimol/L: 10.2812

Surface and Volume Properties

• Accessible surface: 335.598
• Positive charged surface: 262.709
• Negative charged surface: 72.889
• Volume: 155.875
• Hydrophobic surface: 307.693
• Hydrophilic surface: 27.905

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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