PUBCHEM-ZINC01532682

MMsINC code: MMs02813691

• Type: Ionized
• Formula: C₄H₁₀NO+
• SMILES: O=CCCC[NH3+]
• InChI: InChI=1/C4H9NO/c5-3-1-2-4-6/h4H,1-3,5H2/p+1

Potential Energy
Epot(MMFF94)=2.85272 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 88.13 g/mol
• logS: 0.62625
• SlogP: -0.7926
• Reactive groups: 1

Topological Properties

• Globularity: 0.124121
• Sterimol/B1: 2.22927
• Sterimol/B2: 2.56684
• Sterimol/B3: 2.73277
• Sterimol/B4: 3.1003
• Sterimol/L: 9.6117

Surface and Volume Properties

• Accessible surface: 278.73
• Positive charged surface: 229.271
• Negative charged surface: 49.4587
• Volume: 101.25
• Hydrophobic surface: 132.427
• Hydrophilic surface: 146.303

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