ACROSORGANICS-ZINC04262545

MMsINC code: MMs00017624

• Type: Neutral
• Formula: C₇H₁₂O₂
• SMILES: O=C(\C(=C(/O)\C)\CC)C
• InChI: InChI=1/C7H12O2/c1-4-7(5(2)8)6(3)9/h8H,4H2,1-3H3/b7-5+

Potential Energy
Epot(MMFF94)=21.7205 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 128.171 g/mol
• logS: -0.64868
• SlogP: 1.8174
• Reactive groups: 1

Topological Properties

• Globularity: 0.21987
• Sterimol/B1: 2.90178
• Sterimol/B2: 3.35106
• Sterimol/B3: 3.40881
• Sterimol/B4: 5.44088
• Sterimol/L: 9.30038

Surface and Volume Properties

• Accessible surface: 329.383
• Positive charged surface: 208.626
• Negative charged surface: 120.758
• Volume: 139.125
• Hydrophobic surface: 237.633
• Hydrophilic surface: 91.75

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