CHEMBLOCK-ZINC04344156

MMsINC code: MMs00548480

• Type: Ionized
• Formula: C₇H₁₆NO+
• SMILES: O=C(C[NH2+]C(C)(C)C)C
• InChI: InChI=1/C7H15NO/c1-6(9)5-8-7(2,3)4/h8H,5H2,1-4H3/p+1

Potential Energy
Epot(MMFF94)=20.4892 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.211 g/mol
• logS: -0.65343
• SlogP: -0.0627
• Reactive groups: 1

Topological Properties

• Globularity: 0.189837
• Sterimol/B1: 3.11949
• Sterimol/B2: 3.65174
• Sterimol/B3: 3.65447
• Sterimol/B4: 3.67843
• Sterimol/L: 10.9867

Surface and Volume Properties

• Accessible surface: 346.616
• Positive charged surface: 247.062
• Negative charged surface: 99.5545
• Volume: 154.5
• Hydrophobic surface: 239.615
• Hydrophilic surface: 107.001

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