PUBCHEM-ZINC03013070

MMsINC code: MMs02979673

• Type: Neutral
• Formula: C₅H₁₁NO
• SMILES: O=C(CC(N)C)C
• InChI: InChI=1/C5H11NO/c1-4(6)3-5(2)7/h4H,3,6H2,1-2H3/t4-/m0/s1

Potential Energy
Epot(MMFF94)=4.31894 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 101.149 g/mol
• logS: 0.17026
• SlogP: 0.3127
• Reactive groups: 1

Topological Properties

• Globularity: 0.103883
• Sterimol/B1: 2.3955
• Sterimol/B2: 2.69928
• Sterimol/B3: 2.8047
• Sterimol/B4: 4.16131
• Sterimol/L: 9.51802

Surface and Volume Properties

• Accessible surface: 292.664
• Positive charged surface: 207.757
• Negative charged surface: 84.907
• Volume: 112.625
• Hydrophobic surface: 189.657
• Hydrophilic surface: 103.007

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