CHEMBLOCK-ZINC01235150

MMsINC code: MMs00517893

• Type: Tautomer
• Formula: C₆H₈O₂
• SMILES: OC=1CCCC=1C=O
• InChI: InChI=1/C6H8O2/c7-4-5-2-1-3-6(5)8/h4,8H,1-3H2

Potential Energy
Epot(MMFF94)=16.6272 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 112.128 g/mol
• logS: 0.07297
• SlogP: 1.1813
• Reactive groups: 1

Topological Properties

• Globularity: 0.119368
• Sterimol/B1: 2.55203
• Sterimol/B2: 2.8787
• Sterimol/B3: 3.20129
• Sterimol/B4: 4.24772
• Sterimol/L: 8.36509

Surface and Volume Properties

• Accessible surface: 281.383
• Positive charged surface: 180.139
• Negative charged surface: 101.243
• Volume: 111.25
• Hydrophobic surface: 174.193
• Hydrophilic surface: 107.19

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