ASINEX-ZINC04832959

MMsINC code: MMs00375901

• Type: Ionized
• Formula: C₁₈H₃₆NO₂+
• SMILES: O(C(=O)C)CCCCCCCCCCC[NH+]1CCCCC1
• InChI: InChI=1/C18H35NO2/c1-18(20)21-17-13-8-6-4-2-3-5-7-10-14-19-15-11-9-12-16-19/h2-17H2,1H3/p+1

Potential Energy
Epot(MMFF94)=4.71676 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 298.491 g/mol
• logS: -4.0169
• SlogP: 3.1292
• Reactive groups: 0

Topological Properties

• Globularity: 0.0147832
• Sterimol/B1: 3.03569
• Sterimol/B2: 3.08221
• Sterimol/B3: 3.54383
• Sterimol/B4: 4.33398
• Sterimol/L: 24.8558

Surface and Volume Properties

• Accessible surface: 690.709
• Positive charged surface: 575.903
• Negative charged surface: 114.806
• Volume: 345.25
• Hydrophobic surface: 618.509
• Hydrophilic surface: 72.2

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