PUBCHEM-ZINC06932154

MMsINC code: MMs03905922

• Type: Ionized
• Formula: C₅H₁₄NO₂+
• SMILES: OC(C(O)C)(C[NH3+])C
• InChI: InChI=1/C5H13NO2/c1-4(7)5(2,8)3-6/h4,7-8H,3,6H2,1-2H3/p+1/t4-,5-/m1/s1

Potential Energy
Epot(MMFF94)=22.8661 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 120.172 g/mol
• logS: 0.49315
• SlogP: -1.6399
• Reactive groups: 0

Topological Properties

• Globularity: 0.315127
• Sterimol/B1: 2.35518
• Sterimol/B2: 3.09169
• Sterimol/B3: 3.61169
• Sterimol/B4: 4.87439
• Sterimol/L: 8.87039

Surface and Volume Properties

• Accessible surface: 307.357
• Positive charged surface: 248.018
• Negative charged surface: 59.3397
• Volume: 129.875
• Hydrophobic surface: 133.492
• Hydrophilic surface: 173.865

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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