ASINEX-ZINC04992642

MMsINC code: MMs00424764

• Type: Ionized
• Formula: C₈H₁₈NO+
• SMILES: O1CCCC1C[NH2+]CCC
• InChI: InChI=1/C8H17NO/c1-2-5-9-7-8-4-3-6-10-8/h8-9H,2-7H2,1H3/p+1/t8-/m0/s1

Potential Energy
Epot(MMFF94)=12.2657 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.238 g/mol
• logS: -0.55709
• SlogP: 0.1388
• Reactive groups: 0

Topological Properties

• Globularity: 0.0688011
• Sterimol/B1: 2.56752
• Sterimol/B2: 3.307
• Sterimol/B3: 3.52481
• Sterimol/B4: 3.79583
• Sterimol/L: 12.9114

Surface and Volume Properties

• Accessible surface: 381.57
• Positive charged surface: 332.369
• Negative charged surface: 49.2016
• Volume: 166.125
• Hydrophobic surface: 325.275
• Hydrophilic surface: 56.295

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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