NCID-ZINC01667824

MMsINC code: MMs02303928

• Type: Ionized
• Formula: C₁₁H₂₂NO₃+
• SMILES: O(C(=O)CCOCC[NH+]1CC1)CCCC
• InChI: InChI=1/C11H21NO3/c1-2-3-8-15-11(13)4-9-14-10-7-12-5-6-12/h2-10H2,1H3/p+1

Potential Energy
Epot(MMFF94)=28.1357 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 216.301 g/mol
• logS: -1.08981
• SlogP: -0.3651
• Reactive groups: 1

Topological Properties

• Globularity: 0.0265699
• Sterimol/B1: 2.70683
• Sterimol/B2: 2.80886
• Sterimol/B3: 2.95335
• Sterimol/B4: 4.91671
• Sterimol/L: 17.4434

Surface and Volume Properties

• Accessible surface: 515.215
• Positive charged surface: 447.856
• Negative charged surface: 67.3594
• Volume: 236.5
• Hydrophobic surface: 425.559
• Hydrophilic surface: 89.656

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