PUBCHEM-ZINC05161331

MMsINC code: MMs03216779

• Type: Ionized
• Formula: C₄H₁₀NO₂+
• SMILES: O(C(=O)C)CC[NH3+]
• InChI: InChI=1/C4H9NO2/c1-4(6)7-3-2-5/h2-3,5H2,1H3/p+1

Potential Energy
Epot(MMFF94)=4.40283 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 104.129 g/mol
• logS: 0.32696
• SlogP: -1.2086
• Reactive groups: 0

Topological Properties

• Globularity: 0.101828
• Sterimol/B1: 2.38164
• Sterimol/B2: 2.74167
• Sterimol/B3: 2.86494
• Sterimol/B4: 3.94916
• Sterimol/L: 9.46608

Surface and Volume Properties

• Accessible surface: 296.628
• Positive charged surface: 238.028
• Negative charged surface: 58.5999
• Volume: 107.125
• Hydrophobic surface: 169.655
• Hydrophilic surface: 126.973

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