PUBCHEM-ZINC02567875

MMsINC code: MMs02902245

• Type: Ionized
• Formula: C₇H₁₆NO+
• SMILES: OC1CC[NH+](CC1)CC
• InChI: InChI=1/C7H15NO/c1-2-8-5-3-7(9)4-6-8/h7,9H,2-6H2,1H3/p+1

Potential Energy
Epot(MMFF94)=7.44201 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.211 g/mol
• logS: -0.14109
• SlogP: -0.9541
• Reactive groups: 0

Topological Properties

• Globularity: 0.156696
• Sterimol/B1: 2.56813
• Sterimol/B2: 3.33567
• Sterimol/B3: 3.51415
• Sterimol/B4: 4.17163
• Sterimol/L: 10.8377

Surface and Volume Properties

• Accessible surface: 328.836
• Positive charged surface: 273.87
• Negative charged surface: 54.966
• Volume: 147.875
• Hydrophobic surface: 234.603
• Hydrophilic surface: 94.233

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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