PUBCHEM-ZINC05455503

MMsINC code: MMs03274443

• Type: Neutral
• Formula: C₆H₁₅NO
• SMILES: OC(CNC(C)C)C
• InChI: InChI=1/C6H15NO/c1-5(2)7-4-6(3)8/h5-8H,4H2,1-3H3/t6-/m1/s1

Potential Energy
Epot(MMFF94)=9.62093 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 117.192 g/mol
• logS: -0.13657
• SlogP: 0.3652
• Reactive groups: 0

Topological Properties

• Globularity: 0.14729
• Sterimol/B1: 2.21525
• Sterimol/B2: 3.07328
• Sterimol/B3: 3.33205
• Sterimol/B4: 4.78718
• Sterimol/L: 10.8375

Surface and Volume Properties

• Accessible surface: 333.025
• Positive charged surface: 250.077
• Negative charged surface: 82.9481
• Volume: 138.25
• Hydrophobic surface: 212.023
• Hydrophilic surface: 121.002

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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