SIAL-ZINC04535849

MMsINC code: MMs03919266

• Type: Ionized
• Formula: C₇H₁₅NO₂
• SMILES: O=C([O-])CCC[N+](C)(C)C
• InChI: InChI=1/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3

Potential Energy
Epot(MMFF94)=13.3022 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 145.202 g/mol
• logS: 0.30197
• SlogP: -0.7773
• Reactive groups: 0

Topological Properties

• Globularity: 0.193077
• Sterimol/B1: 2.36119
• Sterimol/B2: 2.52607
• Sterimol/B3: 4.0278
• Sterimol/B4: 4.85911
• Sterimol/L: 11.5671

Surface and Volume Properties

• Accessible surface: 349.06
• Positive charged surface: 274.706
• Negative charged surface: 74.3548
• Volume: 157.375
• Hydrophobic surface: 196.921
• Hydrophilic surface: 152.139

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 2
• 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