PUBCHEM-ZINC02002625

MMsINC code: MMs02844425

• Type: Ionized
• Formula: C₇H₁₈NO₂+
• SMILES: O(C(COC)C)CCC[NH3+]
• InChI: InChI=1/C7H17NO2/c1-7(6-9-2)10-5-3-4-8/h7H,3-6,8H2,1-2H3/p+1/t7-/m0/s1

Potential Energy
Epot(MMFF94)=21.5526 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 148.226 g/mol
• logS: -0.07177
• SlogP: -0.3301
• Reactive groups: 0

Topological Properties

• Globularity: 0.0692823
• Sterimol/B1: 2.23439
• Sterimol/B2: 2.47154
• Sterimol/B3: 3.54031
• Sterimol/B4: 5.685
• Sterimol/L: 13.2032

Surface and Volume Properties

• Accessible surface: 399.899
• Positive charged surface: 368.731
• Negative charged surface: 31.1682
• Volume: 167.5
• Hydrophobic surface: 293.809
• Hydrophilic surface: 106.09

Pharmacophoric Properties

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