NCID-ZINC00405106

MMsINC code: MMs02216731

• Type: Ionized
• Formula: C₅H₁₄NO+
• SMILES: OCC([NH2+]C)(C)C
• InChI: InChI=1/C5H13NO/c1-5(2,4-7)6-3/h6-7H,4H2,1-3H3/p+1

Potential Energy
Epot(MMFF94)=28.2131 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 104.173 g/mol
• logS: 0.21503
• SlogP: -1.0495
• Reactive groups: 0

Topological Properties

• Globularity: 0.405469
• Sterimol/B1: 2.15745
• Sterimol/B2: 2.39623
• Sterimol/B3: 3.90342
• Sterimol/B4: 4.90908
• Sterimol/L: 9.28562

Surface and Volume Properties

• Accessible surface: 298.85
• Positive charged surface: 256.693
• Negative charged surface: 42.1574
• Volume: 123
• Hydrophobic surface: 174.313
• Hydrophilic surface: 124.537

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1