ACROSORGANICS-ZINC01577500

MMsINC code: MMs00009458

• Type: Tautomer
• Formula: C₅H₉N
• SMILES: N(CC#C)(C)C
• InChI: InChI=1/C5H9N/c1-4-5-6(2)3/h1H,5H2,2-3H3

Potential Energy
Epot(MMFF94)=11.2744 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 83.134 g/mol
• logS: -0.40708
• SlogP: 0.181208
• Reactive groups: 0

Topological Properties

• Globularity: 0.122831
• Sterimol/B1: 2.12275
• Sterimol/B2: 2.50064
• Sterimol/B3: 2.78522
• Sterimol/B4: 4.77479
• Sterimol/L: 9.42719

Surface and Volume Properties

• Accessible surface: 274.296
• Positive charged surface: 200.612
• Negative charged surface: 73.6833
• Volume: 105.875
• Hydrophobic surface: 246.788
• Hydrophilic surface: 27.508

Pharmacophoric Properties

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