PUBCHEM-ZINC05966350

MMsINC code: MMs03466138

• Type: Neutral
• Formula: C₈H₁₅NO
• SMILES: O=C1CCCN(CCC1)C
• InChI: InChI=1/C8H15NO/c1-9-6-2-4-8(10)5-3-7-9/h2-7H2,1H3

Potential Energy
Epot(MMFF94)=36.1019 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 141.214 g/mol
• logS: -0.136
• SlogP: 1.0613
• Reactive groups: 0

Topological Properties

• Globularity: 0.310277
• Sterimol/B1: 3.32527
• Sterimol/B2: 3.62007
• Sterimol/B3: 3.71448
• Sterimol/B4: 4.41684
• Sterimol/L: 8.82028

Surface and Volume Properties

• Accessible surface: 326.128
• Positive charged surface: 261.388
• Negative charged surface: 64.7399
• Volume: 153
• Hydrophobic surface: 289.952
• Hydrophilic surface: 36.176

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1