PUBCHEM-ZINC02036782

MMsINC code: MMs02861426

• Type: Ionized
• Formula: C₁₀H₂₂NO₂+
• SMILES: O(C(C)C)C(=O)CCCCCC[NH3+]
• InChI: InChI=1/C10H21NO2/c1-9(2)13-10(12)7-5-3-4-6-8-11/h9H,3-8,11H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=1.17155 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 188.291 g/mol
• logS: -1.32255
• SlogP: 1.1304
• Reactive groups: 1

Topological Properties

• Globularity: 0.0330808
• Sterimol/B1: 2.33615
• Sterimol/B2: 2.52647
• Sterimol/B3: 3.55844
• Sterimol/B4: 4.59013
• Sterimol/L: 16.7616

Surface and Volume Properties

• Accessible surface: 478.836
• Positive charged surface: 399.372
• Negative charged surface: 79.4634
• Volume: 214.5
• Hydrophobic surface: 326.268
• Hydrophilic surface: 152.568

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