PUBCHEM-ZINC06036515

MMsINC code: MMs03506371

• Type: Ionized
• Formula: C₇H₁₆NO+
• SMILES: O=C(C(C[NH+](C)C)C)C
• InChI: InChI=1/C7H15NO/c1-6(7(2)9)5-8(3)4/h6H,5H2,1-4H3/p+1/t6-/m1/s1

Potential Energy
Epot(MMFF94)=12.9095 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.211 g/mol
• logS: 0.11356
• SlogP: -0.644
• Reactive groups: 0

Topological Properties

• Globularity: 0.196096
• Sterimol/B1: 2.24421
• Sterimol/B2: 2.38074
• Sterimol/B3: 4.72932
• Sterimol/B4: 4.73897
• Sterimol/L: 10.7897

Surface and Volume Properties

• Accessible surface: 344.586
• Positive charged surface: 274.846
• Negative charged surface: 69.7399
• Volume: 154.875
• Hydrophobic surface: 239.9
• Hydrophilic surface: 104.686

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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