PUBCHEM-ZINC02046628

MMsINC code: MMs02865083

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=27.4277 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: 0.297622
• Sterimol/B1: 3.23356
• Sterimol/B2: 3.35397
• Sterimol/B3: 3.60948
• Sterimol/B4: 3.81773
• Sterimol/L: 9.73041

Surface and Volume Properties

• Accessible surface: 315.65
• Positive charged surface: 243.959
• Negative charged surface: 71.6908
• Volume: 139.625
• Hydrophobic surface: 178.19
• Hydrophilic surface: 137.46

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