NCID-ZINC01694338

MMsINC code: MMs02325564

• Type: Ionized
• Formula: C₁₁H₂₂NO₂+
• SMILES: O(C(=O)C[NH+]1CCCCC1)CCCC
• InChI: InChI=1/C11H21NO2/c1-2-3-9-14-11(13)10-12-7-5-4-6-8-12/h2-10H2,1H3/p+1

Potential Energy
Epot(MMFF94)=16.2118 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 200.302 g/mol
• logS: -1.67056
• SlogP: 0.3985
• Reactive groups: 1

Topological Properties

• Globularity: 0.0426584
• Sterimol/B1: 2.82043
• Sterimol/B2: 3.43414
• Sterimol/B3: 3.68172
• Sterimol/B4: 3.97314
• Sterimol/L: 16.1278

Surface and Volume Properties

• Accessible surface: 470.729
• Positive charged surface: 390.417
• Negative charged surface: 80.3119
• Volume: 223
• Hydrophobic surface: 391.579
• Hydrophilic surface: 79.15

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