NCID-ZINC01561940

MMsINC code: MMs02224040

• Type: Ionized
• Formula: C₇H₁₆NO+
• SMILES: OCC1([NH3+])CCCCC1
• InChI: InChI=1/C7H15NO/c8-7(6-9)4-2-1-3-5-7/h9H,1-6,8H2/p+1

Potential Energy
Epot(MMFF94)=13.5997 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.211 g/mol
• logS: -0.52611
• SlogP: -0.0765
• Reactive groups: 0

Topological Properties

• Globularity: 0.3047
• Sterimol/B1: 2.90323
• Sterimol/B2: 3.59736
• Sterimol/B3: 3.6777
• Sterimol/B4: 3.90392
• Sterimol/L: 9.88333

Surface and Volume Properties

• Accessible surface: 320.678
• Positive charged surface: 278.32
• Negative charged surface: 42.3584
• Volume: 144.5
• Hydrophobic surface: 231.543
• Hydrophilic surface: 89.135

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