NCID-ZINC04878324

MMsINC code: MMs02411577

• Type: Neutral
• Formula: C₆H₈O₂
• SMILES: O=C1CC(=O)CC1C
• InChI: InChI=1/C6H8O2/c1-4-2-5(7)3-6(4)8/h4H,2-3H2,1H3/t4-/m1/s1

Potential Energy
Epot(MMFF94)=9.33935 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 112.128 g/mol
• logS: -0.24961
• SlogP: 0.5545
• Reactive groups: 0

Topological Properties

• Globularity: 0.213878
• Sterimol/B1: 2.53732
• Sterimol/B2: 3.36128
• Sterimol/B3: 3.62185
• Sterimol/B4: 4.00878
• Sterimol/L: 8.38688

Surface and Volume Properties

• Accessible surface: 276.39
• Positive charged surface: 165.633
• Negative charged surface: 110.757
• Volume: 109.375
• Hydrophobic surface: 160.972
• Hydrophilic surface: 115.418

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