PUBCHEM-ZINC05966351

MMsINC code: MMs03466141

• Type: Ionized
• Formula: C₆H₁₄NO₂+
• SMILES: OC1(O)CCC[NH+](C1)C
• InChI: InChI=1/C6H13NO2/c1-7-4-2-3-6(8,9)5-7/h8-9H,2-5H2,1H3/p+1

Potential Energy
Epot(MMFF94)=15.8417 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 132.183 g/mol
• logS: 0.3327
• SlogP: -2.0242
• Reactive groups: 0

Topological Properties

• Globularity: 0.239752
• Sterimol/B1: 3.06751
• Sterimol/B2: 3.12871
• Sterimol/B3: 3.2249
• Sterimol/B4: 4.75387
• Sterimol/L: 8.71545

Surface and Volume Properties

• Accessible surface: 309.37
• Positive charged surface: 263.703
• Negative charged surface: 45.6669
• Volume: 136.25
• Hydrophobic surface: 189.345
• Hydrophilic surface: 120.025

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