AURORAFEINCHEMIE-ZINC01529358

MMsINC code: MMs00448510

• Type: Neutral
• Formula: C₅H₆O₄
• SMILES: OC(=O)/C(/O)=C/C(=O)C
• InChI: InChI=1/C5H6O4/c1-3(6)2-4(7)5(8)9/h2,7H,1H3,(H,8,9)/b4-2-

Potential Energy
Epot(MMFF94)=20.3838 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.099 g/mol
• logS: -0.10499
• SlogP: 0.1019
• Reactive groups: 1

Topological Properties

• Globularity: 0.0185872
• Sterimol/B1: 2.09779
• Sterimol/B2: 2.51207
• Sterimol/B3: 3.28546
• Sterimol/B4: 3.6286
• Sterimol/L: 10.4739

Surface and Volume Properties

• Accessible surface: 295.273
• Positive charged surface: 171.421
• Negative charged surface: 123.852
• Volume: 110
• Hydrophobic surface: 122.01
• Hydrophilic surface: 173.263

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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