NCID-ZINC01673158

MMsINC code: MMs02309097

• Type: Neutral
• Formula: C₅H₁₃NO
• SMILES: OC(C(N)C)(C)C
• InChI: InChI=1/C5H13NO/c1-4(6)5(2,3)7/h4,7H,6H2,1-3H3/t4-/m1/s1

Potential Energy
Epot(MMFF94)=22.7717 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 103.165 g/mol
• logS: -0.06099
• SlogP: 0.1045
• Reactive groups: 0

Topological Properties

• Globularity: 0.333393
• Sterimol/B1: 2.76096
• Sterimol/B2: 3.11435
• Sterimol/B3: 3.27174
• Sterimol/B4: 4.44799
• Sterimol/L: 8.20693

Surface and Volume Properties

• Accessible surface: 285.932
• Positive charged surface: 210.272
• Negative charged surface: 75.6595
• Volume: 119.25
• Hydrophobic surface: 144.555
• Hydrophilic surface: 141.377

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