ACROSORGANICS-ZINC02040258

MMsINC code: MMs00012678

• Type: Tautomer
• Formula: C₈H₁₂O₂
• SMILES: O=C/1CCCC\C\1=C(\O)/C
• InChI: InChI=1/C8H12O2/c1-6(9)7-4-2-3-5-8(7)10/h9H,2-5H2,1H3/b7-6+

Potential Energy
Epot(MMFF94)=35.3249 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 140.182 g/mol
• logS: -0.74841
• SlogP: 1.9615
• Reactive groups: 1

Topological Properties

• Globularity: 0.0969728
• Sterimol/B1: 2.88022
• Sterimol/B2: 3.01776
• Sterimol/B3: 3.02694
• Sterimol/B4: 4.38911
• Sterimol/L: 10.0961

Surface and Volume Properties

• Accessible surface: 323.318
• Positive charged surface: 225.406
• Negative charged surface: 97.9115
• Volume: 142.5
• Hydrophobic surface: 258.254
• Hydrophilic surface: 65.064

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