NCID-ZINC01759075

MMsINC code: MMs02366339

• Type: Ionized
• Formula: C₇H₁₈NO+
• SMILES: OC(C([NH3+])CC)CCC
• InChI: InChI=1/C7H17NO/c1-3-5-7(9)6(8)4-2/h6-7,9H,3-5,8H2,1-2H3/p+1/t6-,7+/m1/s1

Potential Energy
Epot(MMFF94)=18.2016 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 132.227 g/mol
• logS: -0.62815
• SlogP: 0.1679
• Reactive groups: 0

Topological Properties

• Globularity: 0.0767586
• Sterimol/B1: 2.69889
• Sterimol/B2: 2.95513
• Sterimol/B3: 3.06758
• Sterimol/B4: 4.0759
• Sterimol/L: 12.3582

Surface and Volume Properties

• Accessible surface: 361.165
• Positive charged surface: 290.51
• Negative charged surface: 70.6555
• Volume: 157.25
• Hydrophobic surface: 231.066
• Hydrophilic surface: 130.099

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