ACROSORGANICS-ZINC03639348

MMsINC code: MMs00015044

• Type: Tautomer
• Formula: C₄H₁₂N+
• SMILES: [NH3+]C(CC)C
• InChI: InChI=1/C4H11N/c1-3-4(2)5/h4H,3,5H2,1-2H3/p+1/t4-/m1/s1

Potential Energy
Epot(MMFF94)=0.858591 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 74.147 g/mol
• logS: -0.1137
• SlogP: 0.0268
• Reactive groups: 0

Topological Properties

• Globularity: 0.200159
• Sterimol/B1: 2.83932
• Sterimol/B2: 2.958
• Sterimol/B3: 3.15553
• Sterimol/B4: 3.42639
• Sterimol/L: 8.48908

Surface and Volume Properties

• Accessible surface: 262.491
• Positive charged surface: 217.213
• Negative charged surface: 45.2777
• Volume: 97.25
• Hydrophobic surface: 161.944
• Hydrophilic surface: 100.547

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1