NCID-ZINC04430381

MMsINC code: MMs02388209

• Type: Tautomer
• Formula: C₈H₁₄O₂
• SMILES: O=C(\C=C(/O)\CCC)CC
• InChI: InChI=1/C8H14O2/c1-3-5-8(10)6-7(9)4-2/h6,10H,3-5H2,1-2H3/b8-6+

Potential Energy
Epot(MMFF94)=32.3955 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 142.198 g/mol
• logS: -1.03527
• SlogP: 2.2075
• Reactive groups: 1

Topological Properties

• Globularity: 0.0879809
• Sterimol/B1: 2.0948
• Sterimol/B2: 2.64164
• Sterimol/B3: 2.88934
• Sterimol/B4: 6.49412
• Sterimol/L: 10.8042

Surface and Volume Properties

• Accessible surface: 356.081
• Positive charged surface: 249.575
• Negative charged surface: 106.506
• Volume: 154.75
• Hydrophobic surface: 255.887
• Hydrophilic surface: 100.194

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