ACROSORGANICS-ZINC03860300

MMsINC code: MMs00015341

• Type: Neutral
• Formula: C₆H₈O₂
• SMILES: O=C1CC(=O)CCC1
• InChI: InChI=1/C6H8O2/c7-5-2-1-3-6(8)4-5/h1-4H2

Potential Energy
Epot(MMFF94)=4.39267 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 112.128 g/mol
• logS: -0.24961
• SlogP: 0.6986
• Reactive groups: 0

Topological Properties

• Globularity: 0.282733
• Sterimol/B1: 2.57286
• Sterimol/B2: 3.12145
• Sterimol/B3: 3.88905
• Sterimol/B4: 3.89112
• Sterimol/L: 7.92353

Surface and Volume Properties

• Accessible surface: 274.45
• Positive charged surface: 164.799
• Negative charged surface: 109.651
• Volume: 108.125
• Hydrophobic surface: 184.471
• Hydrophilic surface: 89.979

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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