PUBCHEM-ZINC05501983

MMsINC code: MMs03289232

• Type: Ionized
• Formula: C₅H₁₄NO₂+
• SMILES: OCC([NH3+])CCCO
• InChI: InChI=1/C5H13NO2/c6-5(4-8)2-1-3-7/h5,7-8H,1-4,6H2/p+1/t5-/m0/s1

Potential Energy
Epot(MMFF94)=8.6757 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 120.172 g/mol
• logS: 0.74403
• SlogP: -1.6383
• Reactive groups: 0

Topological Properties

• Globularity: 0.100361
• Sterimol/B1: 2.74674
• Sterimol/B2: 3.07297
• Sterimol/B3: 3.19581
• Sterimol/B4: 3.37129
• Sterimol/L: 11.1769

Surface and Volume Properties

• Accessible surface: 321.364
• Positive charged surface: 275.966
• Negative charged surface: 45.398
• Volume: 128.5
• Hydrophobic surface: 168.313
• Hydrophilic surface: 153.051

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 1

Drug- and Lead-like Properties

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