NCID-ZINC01639884

MMsINC code: MMs02282020

• Type: Ionized
• Formula: C₇H₁₆NO+
• SMILES: O1CC[NH+](CC1)C(C)C
• InChI: InChI=1/C7H15NO/c1-7(2)8-3-5-9-6-4-8/h7H,3-6H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=40.8114 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.211 g/mol
• logS: -0.40994
• SlogP: -0.6901
• Reactive groups: 0

Topological Properties

• Globularity: 0.275775
• Sterimol/B1: 2.47715
• Sterimol/B2: 2.78383
• Sterimol/B3: 4.17318
• Sterimol/B4: 4.25006
• Sterimol/L: 9.32595

Surface and Volume Properties

• Accessible surface: 327.579
• Positive charged surface: 276.6
• Negative charged surface: 50.9793
• Volume: 148.625
• Hydrophobic surface: 257.16
• Hydrophilic surface: 70.419

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