ACROSORGANICS-ZINC00158421

MMsINC code: MMs00005799

• Type: Neutral
• Formula: C₈H₁₅NO
• SMILES: OC1CC2N(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/t6-,7+,8-

Potential Energy
Epot(MMFF94)=28.7026 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 141.214 g/mol
• logS: -0.39065
• SlogP: 0.6039
• Reactive groups: 0

Topological Properties

• Globularity: 0.377844
• Sterimol/B1: 2.32884
• Sterimol/B2: 3.47226
• Sterimol/B3: 3.89152
• Sterimol/B4: 4.19167
• Sterimol/L: 9.43527

Surface and Volume Properties

• Accessible surface: 321.606
• Positive charged surface: 264.59
• Negative charged surface: 57.0159
• Volume: 149.5
• Hydrophobic surface: 268.327
• Hydrophilic surface: 53.279

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• 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