PUBCHEM-ZINC02043407

MMsINC code: MMs02864048

• Type: Ionized
• Formula: C₄H₁₂NO₃+
• SMILES: OC(C([NH3+])C(O)O)C
• InChI: InChI=1/C4H11NO3/c1-2(6)3(5)4(7)8/h2-4,6-8H,5H2,1H3/p+1/t2-,3+/m0/s1

Potential Energy
Epot(MMFF94)=9.72345 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 122.144 g/mol
• logS: 1.14217
• SlogP: -2.7116
• Reactive groups: 0

Topological Properties

• Globularity: 0.266683
• Sterimol/B1: 2.43477
• Sterimol/B2: 3.17864
• Sterimol/B3: 3.79102
• Sterimol/B4: 3.85208
• Sterimol/L: 9.27399

Surface and Volume Properties

• Accessible surface: 297.605
• Positive charged surface: 231.624
• Negative charged surface: 65.9812
• Volume: 117.25
• Hydrophobic surface: 95.5923
• Hydrophilic surface: 202.0127

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