ACROSORGANICS-ZINC04658584

MMsINC code: MMs00018443

• Type: Tautomer
• Formula: C₅H₁₄N+
• SMILES: [NH3+]CCC(C)C
• InChI: InChI=1/C5H13N/c1-5(2)3-4-6/h5H,3-4,6H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=3.36744 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 88.174 g/mol
• logS: -0.81693
• SlogP: 0.2744
• Reactive groups: 0

Topological Properties

• Globularity: 0.135194
• Sterimol/B1: 2.47094
• Sterimol/B2: 2.74988
• Sterimol/B3: 2.95697
• Sterimol/B4: 4.6498
• Sterimol/L: 9.45521

Surface and Volume Properties

• Accessible surface: 294.224
• Positive charged surface: 252.639
• Negative charged surface: 41.5844
• Volume: 115
• Hydrophobic surface: 177.314
• Hydrophilic surface: 116.91

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