ACROSORGANICS-ZINC01680772

MMsINC code: MMs00010759

• Type: Tautomer
• Formula: C₆H₈O₂
• SMILES: O(C=C)C(=O)\C=C/C
• InChI: InChI=1/C6H8O2/c1-3-5-6(7)8-4-2/h3-5H,2H2,1H3/b5-3-

Potential Energy
Epot(MMFF94)=38.9123 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 112.128 g/mol
• logS: -0.99679
• SlogP: 1.2492
• Reactive groups: 1

Topological Properties

• Globularity: 0.0151935
• Sterimol/B1: 2.09982
• Sterimol/B2: 2.37413
• Sterimol/B3: 2.37575
• Sterimol/B4: 4.45331
• Sterimol/L: 10.9979

Surface and Volume Properties

• Accessible surface: 303.608
• Positive charged surface: 165.864
• Negative charged surface: 137.743
• Volume: 119.625
• Hydrophobic surface: 213.047
• Hydrophilic surface: 90.561

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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