ALFAAESAR-ZINC01565357

MMsINC code: MMs00021308

• Type: Neutral
• Formula: C₆H₈O₂
• SMILES: OC(=O)C#CCCC
• InChI: InChI=1/C6H8O2/c1-2-3-4-5-6(7)8/h2-3H2,1H3,(H,7,8)

Potential Energy
Epot(MMFF94)=-6.06019 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 112.128 g/mol
• logS: -1.86587
• SlogP: 0.874508
• Reactive groups: 0

Topological Properties

• Globularity: 0.0403556
• Sterimol/B1: 2.37466
• Sterimol/B2: 2.37613
• Sterimol/B3: 2.5727
• Sterimol/B4: 3.15516
• Sterimol/L: 11.0242

Surface and Volume Properties

• Accessible surface: 315.2
• Positive charged surface: 188.033
• Negative charged surface: 127.166
• Volume: 117.375
• Hydrophobic surface: 164.002
• Hydrophilic surface: 151.198

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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