NCID-ZINC01626897

MMsINC code: MMs02273223

• Type: Neutral
• Formula: C₅H₁₁NO
• SMILES: O=C(CN(C)C)C
• InChI: InChI=1/C5H11NO/c1-5(7)4-6(2)3/h4H2,1-3H3

Potential Energy
Epot(MMFF94)=31.0932 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 101.149 g/mol
• logS: 0.17286
• SlogP: 0.137
• Reactive groups: 1

Topological Properties

• Globularity: 0.104806
• Sterimol/B1: 2.67167
• Sterimol/B2: 2.86594
• Sterimol/B3: 3.18988
• Sterimol/B4: 3.62727
• Sterimol/L: 9.54625

Surface and Volume Properties

• Accessible surface: 290.15
• Positive charged surface: 238.611
• Negative charged surface: 51.539
• Volume: 114.75
• Hydrophobic surface: 255.123
• Hydrophilic surface: 35.027

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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