AURORAFEINCHEMIE-ZINC06732169

MMsINC code: MMs00480187

• Type: Neutral
• Formula: C₁₀H₈O₅
• SMILES: Oc1cc(ccc1)C(=O)\C=C(/O)\C(O)=O
• InChI: InChI=1/C10H8O5/c11-7-3-1-2-6(4-7)8(12)5-9(13)10(14)15/h1-5,11,13H,(H,14,15)/b9-5-

Potential Energy
Epot(MMFF94)=48.742 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 208.169 g/mol
• logS: -1.50358
• SlogP: 1.1014
• Reactive groups: 1

Topological Properties

• Globularity: 0.00260087
• Sterimol/B1: 2.12438
• Sterimol/B2: 2.18445
• Sterimol/B3: 2.55293
• Sterimol/B4: 5.39822
• Sterimol/L: 13.4671

Surface and Volume Properties

• Accessible surface: 395.197
• Positive charged surface: 212.124
• Negative charged surface: 183.073
• Volume: 179.625
• Hydrophobic surface: 178.109
• Hydrophilic surface: 217.088

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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