PUBCHEM-ZINC01532086

MMsINC code: MMs02813483

• Type: Ionized
• Formula: C₅H₁₂NO+
• SMILES: O=CCCC[NH2+]C
• InChI: InChI=1/C5H11NO/c1-6-4-2-3-5-7/h5-6H,2-4H2,1H3/p+1

Potential Energy
Epot(MMFF94)=5.05811 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 102.157 g/mol
• logS: 0.55067
• SlogP: -0.8413
• Reactive groups: 1

Topological Properties

• Globularity: 0.0900947
• Sterimol/B1: 2.59198
• Sterimol/B2: 2.68912
• Sterimol/B3: 2.71864
• Sterimol/B4: 2.73534
• Sterimol/L: 11.0137

Surface and Volume Properties

• Accessible surface: 310.365
• Positive charged surface: 262.099
• Negative charged surface: 48.2658
• Volume: 119.625
• Hydrophobic surface: 181.157
• Hydrophilic surface: 129.208

Pharmacophoric Properties

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