PUBCHEM-ZINC06467705

MMsINC code: MMs03749422

• Type: Ionized
• Formula: C₄H₁₀NO+
• SMILES: O=C(C([NH3+])C)C
• InChI: InChI=1/C4H9NO/c1-3(5)4(2)6/h3H,5H2,1-2H3/p+1/t3-/m0/s1

Potential Energy
Epot(MMFF94)=9.61949 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 88.13 g/mol
• logS: 0.07657
• SlogP: -0.7942
• Reactive groups: 0

Topological Properties

• Globularity: 0.176953
• Sterimol/B1: 2.11813
• Sterimol/B2: 2.58042
• Sterimol/B3: 3.13811
• Sterimol/B4: 4.96791
• Sterimol/L: 8.22267

Surface and Volume Properties

• Accessible surface: 265.43
• Positive charged surface: 195.534
• Negative charged surface: 69.8958
• Volume: 100
• Hydrophobic surface: 143.724
• Hydrophilic surface: 121.706

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