PUBCHEM-ZINC06929723

MMsINC code: MMs03905080

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=22.8657 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: 0.315226
• Sterimol/B1: 2.35581
• Sterimol/B2: 3.09093
• Sterimol/B3: 3.61289
• Sterimol/B4: 4.87495
• Sterimol/L: 8.86998

Surface and Volume Properties

• Accessible surface: 302.519
• Positive charged surface: 245.013
• Negative charged surface: 57.5066
• Volume: 130
• Hydrophobic surface: 131.407
• Hydrophilic surface: 171.112

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