CHEMSTAR-ZINC02168183

MMsINC code: MMs01080417

• Type: Ionized
• Formula: C₇H₁₆NO₂+
• SMILES: O(C(=O)CCCCC[NH3+])C
• InChI: InChI=1/C7H15NO2/c1-10-7(9)5-3-2-4-6-8/h2-6,8H2,1H3/p+1

Potential Energy
Epot(MMFF94)=1.29717 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 146.21 g/mol
• logS: -0.15291
• SlogP: -0.0383
• Reactive groups: 1

Topological Properties

• Globularity: 0.0353419
• Sterimol/B1: 2.38264
• Sterimol/B2: 2.38891
• Sterimol/B3: 2.82229
• Sterimol/B4: 3.10531
• Sterimol/L: 14.2898

Surface and Volume Properties

• Accessible surface: 389.128
• Positive charged surface: 340.561
• Negative charged surface: 48.5665
• Volume: 159
• Hydrophobic surface: 262.238
• Hydrophilic surface: 126.89

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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