NCID-ZINC01759077

MMsINC code: MMs02366343

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=8.35495 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: 0.126496
• Sterimol/B1: 2.62323
• Sterimol/B2: 3.36176
• Sterimol/B3: 3.4107
• Sterimol/B4: 4.05016
• Sterimol/L: 12.2475

Surface and Volume Properties

• Accessible surface: 359.298
• Positive charged surface: 294.094
• Negative charged surface: 65.2032
• Volume: 157.5
• Hydrophobic surface: 234.441
• Hydrophilic surface: 124.857

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