PUBCHEM-ZINC02509734

MMsINC code: MMs02890857

• Type: Ionized
• Formula: C₇H₁₈NO₂+
• SMILES: OCC(CCCC[NH3+])CO
• InChI: InChI=1/C7H17NO2/c8-4-2-1-3-7(5-9)6-10/h7,9-10H,1-6,8H2/p+1

Potential Energy
Epot(MMFF94)=4.86529 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 148.226 g/mol
• logS: 0.46593
• SlogP: -1.0006
• Reactive groups: 0

Topological Properties

• Globularity: 0.0607739
• Sterimol/B1: 2.64904
• Sterimol/B2: 3.09381
• Sterimol/B3: 3.42388
• Sterimol/B4: 3.98724
• Sterimol/L: 12.4926

Surface and Volume Properties

• Accessible surface: 376.019
• Positive charged surface: 330.696
• Negative charged surface: 45.3228
• Volume: 160.875
• Hydrophobic surface: 217.851
• Hydrophilic surface: 158.168

Pharmacophoric Properties

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