NCID-ZINC01759068

MMsINC code: MMs02366327

• Type: Ionized
• Formula: C₆H₁₆NO+
• SMILES: OC(C([NH3+])C)CCC
• InChI: InChI=1/C6H15NO/c1-3-4-6(8)5(2)7/h5-6,8H,3-4,7H2,1-2H3/p+1/t5-,6+/m0/s1

Potential Energy
Epot(MMFF94)=17.904 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 118.2 g/mol
• logS: -0.42638
• SlogP: -0.2222
• Reactive groups: 0

Topological Properties

• Globularity: 0.093541
• Sterimol/B1: 2.87449
• Sterimol/B2: 2.89552
• Sterimol/B3: 3.03819
• Sterimol/B4: 4.09105
• Sterimol/L: 11.1089

Surface and Volume Properties

• Accessible surface: 333.829
• Positive charged surface: 270.31
• Negative charged surface: 63.5196
• Volume: 141.5
• Hydrophobic surface: 198.244
• Hydrophilic surface: 135.585

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• 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