PUBCHEM-ZINC06760961

MMsINC code: MMs03854227

• Type: Neutral
• Formula: C₈H₁₅NO
• SMILES: O=CC(N)C1CCCCC1
• InChI: InChI=1/C8H15NO/c9-8(6-10)7-4-2-1-3-5-7/h6-8H,1-5,9H2/t8-/m0/s1

Potential Energy
Epot(MMFF94)=23.8671 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 141.214 g/mol
• logS: -1.48882
• SlogP: 1.0929
• Reactive groups: 1

Topological Properties

• Globularity: 0.148712
• Sterimol/B1: 2.7899
• Sterimol/B2: 3.06479
• Sterimol/B3: 3.61642
• Sterimol/B4: 3.68776
• Sterimol/L: 10.3351

Surface and Volume Properties

• Accessible surface: 333.337
• Positive charged surface: 257.525
• Negative charged surface: 75.8118
• Volume: 154
• Hydrophobic surface: 227.912
• Hydrophilic surface: 105.425

Pharmacophoric Properties

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