ACROSORGANICS-ZINC02036712

MMsINC code: MMs00012579

• Type: Ionized
• Formula: C₈H₁₈NO+
• SMILES: OCCC1[NH+](CCCC1)C
• InChI: InChI=1/C8H17NO/c1-9-6-3-2-4-8(9)5-7-10/h8,10H,2-7H2,1H3/p+1/t8-/m0/s1

Potential Energy
Epot(MMFF94)=13.6763 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.238 g/mol
• logS: -0.21742
• SlogP: -0.564
• Reactive groups: 0

Topological Properties

• Globularity: 0.142992
• Sterimol/B1: 2.09462
• Sterimol/B2: 2.79485
• Sterimol/B3: 3.0166
• Sterimol/B4: 6.69015
• Sterimol/L: 10.8553

Surface and Volume Properties

• Accessible surface: 352.921
• Positive charged surface: 309.155
• Negative charged surface: 43.7664
• Volume: 165.5
• Hydrophobic surface: 266.389
• Hydrophilic surface: 86.532

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