CHEMBLOCK-ZINC01235150

MMsINC code: MMs00517890

• Type: Neutral
• Formula: C₆H₈O₂
• SMILES: O=C1CCCC1C=O
• InChI: InChI=1/C6H8O2/c7-4-5-2-1-3-6(5)8/h4-5H,1-3H2/t5-/m0/s1

Potential Energy
Epot(MMFF94)=8.06913 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 112.128 g/mol
• logS: -0.14522
• SlogP: 0.5545
• Reactive groups: 1

Topological Properties

• Globularity: 0.264579
• Sterimol/B1: 2.90875
• Sterimol/B2: 2.92287
• Sterimol/B3: 2.9961
• Sterimol/B4: 4.73616
• Sterimol/L: 8.56939

Surface and Volume Properties

• Accessible surface: 281.729
• Positive charged surface: 178.485
• Negative charged surface: 103.244
• Volume: 111.625
• Hydrophobic surface: 178.805
• Hydrophilic surface: 102.924

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1