NCID-ZINC01705504

MMsINC code: MMs02334016

• Type: Ionized
• Formula: C₇H₁₆NO+
• SMILES: OCC1CC[NH+](CC1)C
• InChI: InChI=1/C7H15NO/c1-8-4-2-7(6-9)3-5-8/h7,9H,2-6H2,1H3/p+1

Potential Energy
Epot(MMFF94)=12.6033 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.211 g/mol
• logS: 0.10979
• SlogP: -1.0966
• Reactive groups: 0

Topological Properties

• Globularity: 0.126263
• Sterimol/B1: 2.67201
• Sterimol/B2: 2.98828
• Sterimol/B3: 3.43615
• Sterimol/B4: 3.99921
• Sterimol/L: 10.3331

Surface and Volume Properties

• Accessible surface: 328.268
• Positive charged surface: 296.192
• Negative charged surface: 32.0756
• Volume: 147.75
• Hydrophobic surface: 237.326
• Hydrophilic surface: 90.942

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