PUBCHEM-ZINC05434364

MMsINC code: MMs03268835

• Type: Ionized
• Formula: C₈H₁₆NO+
• SMILES: O=C(C)C1[NH+](CCCC1)C
• InChI: InChI=1/C8H15NO/c1-7(10)8-5-3-4-6-9(8)2/h8H,3-6H2,1-2H3/p+1/t8-/m0/s1

Potential Energy
Epot(MMFF94)=19.4236 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 142.222 g/mol
• logS: -0.5569
• SlogP: -0.3574
• Reactive groups: 0

Topological Properties

• Globularity: 0.171185
• Sterimol/B1: 2.65967
• Sterimol/B2: 3.52206
• Sterimol/B3: 3.609
• Sterimol/B4: 5.12564
• Sterimol/L: 10.348

Surface and Volume Properties

• Accessible surface: 341.187
• Positive charged surface: 272.577
• Negative charged surface: 68.61
• Volume: 160
• Hydrophobic surface: 277.224
• Hydrophilic surface: 63.963

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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