ACROSORGANICS-ZINC01765591

MMsINC code: MMs00011921

• Type: Neutral
• Formula: C₅H₆O₂
• SMILES: O(C(=O)C#CC)C
• InChI: InChI=1/C5H6O2/c1-3-4-5(6)7-2/h1-2H3

Potential Energy
Epot(MMFF94)=6.94267 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 98.101 g/mol
• logS: -1.24776
• SlogP: 0.182708
• Reactive groups: 0

Topological Properties

• Globularity: 0.0310381
• Sterimol/B1: 2.37509
• Sterimol/B2: 2.3752
• Sterimol/B3: 2.56771
• Sterimol/B4: 3.48917
• Sterimol/L: 10.313

Surface and Volume Properties

• Accessible surface: 290.715
• Positive charged surface: 170.968
• Negative charged surface: 119.747
• Volume: 102
• Hydrophobic surface: 211.075
• Hydrophilic surface: 79.64

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