NCID-ZINC01706731

MMsINC code: MMs02335160

• Type: Ionized
• Formula: C₇H₁₆NO+
• SMILES: OC(C)C1CCC[NH2+]C1
• InChI: InChI=1/C7H15NO/c1-6(9)7-3-2-4-8-5-7/h6-9H,2-5H2,1H3/p+1/t6-,7-/m0/s1

Potential Energy
Epot(MMFF94)=10.8751 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.211 g/mol
• logS: -0.08647
• SlogP: -0.6594
• Reactive groups: 0

Topological Properties

• Globularity: 0.140741
• Sterimol/B1: 2.72754
• Sterimol/B2: 2.81818
• Sterimol/B3: 2.98833
• Sterimol/B4: 4.46133
• Sterimol/L: 10.2946

Surface and Volume Properties

• Accessible surface: 329.94
• Positive charged surface: 281.185
• Negative charged surface: 48.7552
• Volume: 146.625
• Hydrophobic surface: 218.773
• Hydrophilic surface: 111.167

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1