ACROSORGANICS-ZINC00158422

MMsINC code: MMs00005802

• Type: Ionized
• Formula: C₈H₁₆NO+
• SMILES: OC1CC2[NH+](C(C1)CC2)C
• InChI: InChI=1/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/p+1/t6-,7+,8+

Potential Energy
Epot(MMFF94)=23.912 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 142.222 g/mol
• logS: -0.36626
• SlogP: -0.8132
• Reactive groups: 0

Topological Properties

• Globularity: 0.476454
• Sterimol/B1: 3.12074
• Sterimol/B2: 3.51681
• Sterimol/B3: 3.60971
• Sterimol/B4: 4.38604
• Sterimol/L: 9.07179

Surface and Volume Properties

• Accessible surface: 318.866
• Positive charged surface: 278.915
• Negative charged surface: 39.9506
• Volume: 152.5
• Hydrophobic surface: 250.543
• Hydrophilic surface: 68.323

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