ENAMINE-ZINC04205087

MMsINC code: MMs01533521

• Type: Ionized
• Formula: C₉H₁₉N₂O+
• SMILES: O=C1N(CCCCC1)CCC[NH3+]
• InChI: InChI=1/C9H18N2O/c10-6-4-8-11-7-3-1-2-5-9(11)12/h1-8,10H2/p+1

Potential Energy
Epot(MMFF94)=4.76305 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 171.264 g/mol
• logS: -0.16193
• SlogP: 0.021
• Reactive groups: 0

Topological Properties

• Globularity: 0.0872019
• Sterimol/B1: 3.01955
• Sterimol/B2: 3.17916
• Sterimol/B3: 3.38253
• Sterimol/B4: 4.7634
• Sterimol/L: 12.5703

Surface and Volume Properties

• Accessible surface: 396.516
• Positive charged surface: 338.139
• Negative charged surface: 58.3765
• Volume: 186.875
• Hydrophobic surface: 282.396
• Hydrophilic surface: 114.12

Pharmacophoric Properties

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