SIAL-ZINC04535849

MMsINC code: MMs03919265

• Type: Neutral
• Formula: C₇H₁₆NO₂+
• SMILES: OC(=O)CCC[N+](C)(C)C
• InChI: InChI=1/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3/p+1

Potential Energy
Epot(MMFF94)=25.5416 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 146.21 g/mol
• logS: 0.56242
• SlogP: 0.5574
• Reactive groups: 0

Topological Properties

• Globularity: 0.15862
• Sterimol/B1: 2.31917
• Sterimol/B2: 2.37519
• Sterimol/B3: 3.85894
• Sterimol/B4: 4.77393
• Sterimol/L: 11.769

Surface and Volume Properties

• Accessible surface: 351.46
• Positive charged surface: 294.822
• Negative charged surface: 56.6383
• Volume: 157.75
• Hydrophobic surface: 196.191
• Hydrophilic surface: 155.269

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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