ENAMINE-ZINC04206147

MMsINC code: MMs01534011

• Type: Ionized
• Formula: C₅H₁₃N₂O+
• SMILES: O=C(NCC)C([NH3+])C
• InChI: InChI=1/C5H12N2O/c1-3-7-5(8)4(2)6/h4H,3,6H2,1-2H3,(H,7,8)/p+1/t4-/m1/s1

Potential Energy
Epot(MMFF94)=9.47722 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 117.172 g/mol
• logS: -0.0845
• SlogP: -1.2471
• Reactive groups: 0

Topological Properties

• Globularity: 0.0867328
• Sterimol/B1: 2.80279
• Sterimol/B2: 3.06764
• Sterimol/B3: 3.28512
• Sterimol/B4: 3.7111
• Sterimol/L: 10.7043

Surface and Volume Properties

• Accessible surface: 323.013
• Positive charged surface: 256.029
• Negative charged surface: 66.9834
• Volume: 131.375
• Hydrophobic surface: 174.378
• Hydrophilic surface: 148.635

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 1
• 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