PUBCHEM-ZINC03652110

MMsINC code: MMs03034358

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

Potential Energy
Epot(MMFF94)=18.0782 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: 0.180421
• Sterimol/B1: 2.32986
• Sterimol/B2: 2.95541
• Sterimol/B3: 3.40207
• Sterimol/B4: 4.27583
• Sterimol/L: 10.2543

Surface and Volume Properties

• Accessible surface: 296.875
• Positive charged surface: 253.417
• Negative charged surface: 43.4581
• Volume: 116.5
• Hydrophobic surface: 117.977
• Hydrophilic surface: 178.898

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