PUBCHEM-ZINC02047158

MMsINC code: MMs02865288

• Type: Ionized
• Formula: C₄H₁₂NO₃+
• SMILES: OC(C(O)CO)C[NH3+]
• InChI: InChI=1/C4H11NO3/c5-1-3(7)4(8)2-6/h3-4,6-8H,1-2,5H2/p+1/t3-,4+/m0/s1

Potential Energy
Epot(MMFF94)=21.5631 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 122.144 g/mol
• logS: 1.35011
• SlogP: -3.0576
• Reactive groups: 0

Topological Properties

• Globularity: 0.0926265
• Sterimol/B1: 2.75488
• Sterimol/B2: 2.78094
• Sterimol/B3: 2.83789
• Sterimol/B4: 4.14043
• Sterimol/L: 10.3102

Surface and Volume Properties

• Accessible surface: 303.308
• Positive charged surface: 257.039
• Negative charged surface: 46.2688
• Volume: 116.875
• Hydrophobic surface: 107.061
• Hydrophilic surface: 196.247

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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