NCID-ZINC01583145

MMsINC code: MMs02240044

• Type: Ionized
• Formula: C₆H₁₂NO₂+
• SMILES: O(CC(O)C[NH3+])CC#C
• InChI: InChI=1/C6H11NO2/c1-2-3-9-5-6(8)4-7/h1,6,8H,3-5,7H2/p+1/t6-/m0/s1

Potential Energy
Epot(MMFF94)=16.5772 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.167 g/mol
• logS: -0.11626
• SlogP: -1.76099
• Reactive groups: 0

Topological Properties

• Globularity: 0.0553203
• Sterimol/B1: 2.14663
• Sterimol/B2: 2.67309
• Sterimol/B3: 2.7551
• Sterimol/B4: 4.0652
• Sterimol/L: 12.4526

Surface and Volume Properties

• Accessible surface: 350.169
• Positive charged surface: 251.586
• Negative charged surface: 98.5827
• Volume: 140.625
• Hydrophobic surface: 205.518
• Hydrophilic surface: 144.651

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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