ACROSORGANICS-ZINC02539604

MMsINC code: MMs00014106

• Type: Neutral
• Formula: C₆H₈O₂
• SMILES: OC(=O)CCCC#C
• InChI: InChI=1/C6H8O2/c1-2-3-4-5-6(7)8/h1H,3-5H2,(H,7,8)

Potential Energy
Epot(MMFF94)=-2.57525 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 112.128 g/mol
• logS: -0.78409
• SlogP: 0.874508
• Reactive groups: 0

Topological Properties

• Globularity: 0.0525198
• Sterimol/B1: 2.37468
• Sterimol/B2: 2.37588
• Sterimol/B3: 2.73927
• Sterimol/B4: 3.46738
• Sterimol/L: 11.5858

Surface and Volume Properties

• Accessible surface: 310.236
• Positive charged surface: 173.046
• Negative charged surface: 137.19
• Volume: 117.125
• Hydrophobic surface: 194.63
• Hydrophilic surface: 115.606

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