PUBCHEM-ZINC00154791

MMsINC code: MMs02635798

• Type: Ionized
• Formula: C₆H₁₄NO+
• SMILES: OCC1([NH3+])CCCC1
• InChI: InChI=1/C6H13NO/c7-6(5-8)3-1-2-4-6/h8H,1-5,7H2/p+1

Potential Energy
Epot(MMFF94)=18.6781 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 116.184 g/mol
• logS: -0.01089
• SlogP: -0.4666
• Reactive groups: 0

Topological Properties

• Globularity: 0.361159
• Sterimol/B1: 2.6073
• Sterimol/B2: 3.14683
• Sterimol/B3: 3.3938
• Sterimol/B4: 4.55418
• Sterimol/L: 9.08274

Surface and Volume Properties

• Accessible surface: 299.099
• Positive charged surface: 254.645
• Negative charged surface: 44.454
• Volume: 127.875
• Hydrophobic surface: 207.05
• Hydrophilic surface: 92.049

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