NCID-ZINC01759074

MMsINC code: MMs02366337

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

Potential Energy
Epot(MMFF94)=16.4629 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 118.2 g/mol
• logS: -0.23837
• SlogP: -0.2222
• Reactive groups: 0

Topological Properties

• Globularity: 0.269688
• Sterimol/B1: 3.23704
• Sterimol/B2: 3.49061
• Sterimol/B3: 3.51342
• Sterimol/B4: 3.59211
• Sterimol/L: 9.69324

Surface and Volume Properties

• Accessible surface: 317.224
• Positive charged surface: 253.143
• Negative charged surface: 64.0805
• Volume: 139.5
• Hydrophobic surface: 187.111
• Hydrophilic surface: 130.113

Pharmacophoric Properties

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