PUBCHEM-ZINC05196167

MMsINC code: MMs03222967

• Type: Neutral
• Formula: C₅H₆O₂
• SMILES: O=C(\C=C\C=O)C
• InChI: InChI=1/C5H6O2/c1-5(7)3-2-4-6/h2-4H,1H3/b3-2+

Potential Energy
Epot(MMFF94)=8.16574 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 98.101 g/mol
• logS: -0.46762
• SlogP: 0.3305
• Reactive groups: 1

Topological Properties

• Globularity: 0.0257808
• Sterimol/B1: 2.09749
• Sterimol/B2: 2.51204
• Sterimol/B3: 2.62153
• Sterimol/B4: 3.70794
• Sterimol/L: 10.0585

Surface and Volume Properties

• Accessible surface: 271.157
• Positive charged surface: 148.107
• Negative charged surface: 123.05
• Volume: 99.25
• Hydrophobic surface: 162.221
• Hydrophilic surface: 108.936

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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