ACROSORGANICS-ZINC01664996

MMsINC code: MMs00010377

• Type: Tautomer
• Formula: C₄H₉N
• SMILES: NCC(C)=C
• InChI: InChI=1/C4H9N/c1-4(2)3-5/h1,3,5H2,2H3

Potential Energy
Epot(MMFF94)=3.2299 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 71.123 g/mol
• logS: 0.20492
• SlogP: 0.5212
• Reactive groups: 0

Topological Properties

• Globularity: 0.200025
• Sterimol/B1: 2.31882
• Sterimol/B2: 2.69397
• Sterimol/B3: 2.74033
• Sterimol/B4: 4.81547
• Sterimol/L: 7.65507

Surface and Volume Properties

• Accessible surface: 254.283
• Positive charged surface: 179.297
• Negative charged surface: 74.9856
• Volume: 90.75
• Hydrophobic surface: 143.547
• Hydrophilic surface: 110.736

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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