PUBCHEM-ZINC05018208

MMsINC code: MMs03189829

• Type: Ionized
• Formula: C₅H₁₂NO+
• SMILES: OC1CCCC1[NH3+]
• InChI: InChI=1/C5H11NO/c6-4-2-1-3-5(4)7/h4-5,7H,1-3,6H2/p+1/t4-,5-/m1/s1

Potential Energy
Epot(MMFF94)=19.1132 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 102.157 g/mol
• logS: 0.19088
• SlogP: -0.8583
• Reactive groups: 0

Topological Properties

• Globularity: 0.227302
• Sterimol/B1: 2.7176
• Sterimol/B2: 2.7809
• Sterimol/B3: 3.01496
• Sterimol/B4: 5.18689
• Sterimol/L: 7.79525

Surface and Volume Properties

• Accessible surface: 280.94
• Positive charged surface: 240.918
• Negative charged surface: 40.0222
• Volume: 112
• Hydrophobic surface: 168.089
• Hydrophilic surface: 112.851

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1