ACROSORGANICS-ZINC01558385

MMsINC code: MMs00009207

• Type: Neutral
• Formula: C₆H₈O₂
• SMILES: OC(=O)\C=C\C=C\C
• InChI: InChI=1/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2+,5-4+

Potential Energy
Epot(MMFF94)=1.99042 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 112.128 g/mol
• logS: -1.54573
• SlogP: 1.2033
• Reactive groups: 0

Topological Properties

• Globularity: 0.0131
• Sterimol/B1: 2.37406
• Sterimol/B2: 2.37582
• Sterimol/B3: 2.86887
• Sterimol/B4: 3.24273
• Sterimol/L: 11.6649

Surface and Volume Properties

• Accessible surface: 308.105
• Positive charged surface: 171.845
• Negative charged surface: 136.26
• Volume: 118.875
• Hydrophobic surface: 188.724
• Hydrophilic surface: 119.381

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