PUBCHEM-ZINC05759774

MMsINC code: MMs03373445

• Type: Ionized
• Formula: C₆H₁₄NO+
• SMILES: O=CC([NH3+])CC(C)C
• InChI: InChI=1/C6H13NO/c1-5(2)3-6(7)4-8/h4-6H,3,7H2,1-2H3/p+1/t6-/m0/s1

Potential Energy
Epot(MMFF94)=12.5592 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 116.184 g/mol
• logS: -0.84948
• SlogP: -0.1581
• Reactive groups: 1

Topological Properties

• Globularity: 0.243178
• Sterimol/B1: 2.30771
• Sterimol/B2: 2.49082
• Sterimol/B3: 3.84689
• Sterimol/B4: 4.13089
• Sterimol/L: 10.0644

Surface and Volume Properties

• Accessible surface: 316.513
• Positive charged surface: 245.531
• Negative charged surface: 70.9822
• Volume: 135
• Hydrophobic surface: 167.44
• Hydrophilic surface: 149.073

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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