AURORAFEINCHEMIE-ZINC06740864

MMsINC code: MMs00480654

• Type: Neutral
• Formula: C₁₁H₁₀O₅
• SMILES: O(C)c1cc(ccc1)C(=O)\C=C(/O)\C(O)=O
• InChI: InChI=1/C11H10O5/c1-16-8-4-2-3-7(5-8)9(12)6-10(13)11(14)15/h2-6,13H,1H3,(H,14,15)/b10-6-

Potential Energy
Epot(MMFF94)=59.2306 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 222.196 g/mol
• logS: -1.91591
• SlogP: 1.4044
• Reactive groups: 1

Topological Properties

• Globularity: 0.00455914
• Sterimol/B1: 2.3744
• Sterimol/B2: 2.37472
• Sterimol/B3: 3.11034
• Sterimol/B4: 4.92224
• Sterimol/L: 15.2878

Surface and Volume Properties

• Accessible surface: 425.957
• Positive charged surface: 259.701
• Negative charged surface: 166.257
• Volume: 198.5
• Hydrophobic surface: 249.644
• Hydrophilic surface: 176.313

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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