ACROSORGANICS-ZINC03860297

MMsINC code: MMs00015338

• Type: Neutral
• Formula: C₁₂H₂₆N+
• SMILES: [NH3+]C1CCCCCCCCCCC1
• InChI: InChI=1/C12H25N/c13-12-10-8-6-4-2-1-3-5-7-9-11-12/h12H,1-11,13H2/p+1

Potential Energy
Epot(MMFF94)=27.7554 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 184.347 g/mol
• logS: -3.81997
• SlogP: 2.9016
• Reactive groups: 0

Topological Properties

• Globularity: 0.198836
• Sterimol/B1: 2.69768
• Sterimol/B2: 3.63766
• Sterimol/B3: 4.02604
• Sterimol/B4: 5.8193
• Sterimol/L: 10.5423

Surface and Volume Properties

• Accessible surface: 409.818
• Positive charged surface: 356.966
• Negative charged surface: 52.8514
• Volume: 225
• Hydrophobic surface: 356.795
• Hydrophilic surface: 53.023

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• 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