PUBCHEM-ZINC05159848

MMsINC code: MMs03215614

• Type: Ionized
• Formula: C₈H₁₇N₂O₂+
• SMILES: O=C(N(C(=O)C)CCCC[NH3+])C
• InChI: InChI=1/C8H16N2O2/c1-7(11)10(8(2)12)6-4-3-5-9/h3-6,9H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=6.63237 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 173.236 g/mol
• logS: -0.12966
• SlogP: -0.5965
• Reactive groups: 0

Topological Properties

• Globularity: 0.0787263
• Sterimol/B1: 2.55406
• Sterimol/B2: 2.75796
• Sterimol/B3: 3.2759
• Sterimol/B4: 6.20624
• Sterimol/L: 12.3767

Surface and Volume Properties

• Accessible surface: 403.86
• Positive charged surface: 303.462
• Negative charged surface: 100.398
• Volume: 183
• Hydrophobic surface: 255.683
• Hydrophilic surface: 148.177

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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