PUBCHEM-ZINC05112922

MMsINC code: MMs03201344

• Type: Ionized
• Formula: C₇H₁₇N₂O₂+
• SMILES: O=C([O-])CCC[NH2+]CCC[NH3+]
• InChI: InChI=1/C7H16N2O2/c8-4-2-6-9-5-1-3-7(10)11/h9H,1-6,8H2,(H,10,11)/p+1

Potential Energy
Epot(MMFF94)=7.62748 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 161.225 g/mol
• logS: 0.45819
• SlogP: -3.2881
• Reactive groups: 0

Topological Properties

• Globularity: 0.0379979
• Sterimol/B1: 2.38334
• Sterimol/B2: 2.38411
• Sterimol/B3: 3.09016
• Sterimol/B4: 3.26152
• Sterimol/L: 15.0185

Surface and Volume Properties

• Accessible surface: 404.971
• Positive charged surface: 322.087
• Negative charged surface: 82.8834
• Volume: 170
• Hydrophobic surface: 189.733
• Hydrophilic surface: 215.238

Pharmacophoric Properties

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