PUBCHEM-ZINC05974030

MMsINC code: MMs03469624

• Type: Neutral
• Formula: C₁₂H₉ClO₅
• SMILES: Clc1cc(ccc1)C(=O)CC(=O)\C=C(/O)\C(O)=O
• InChI: InChI=1/C12H9ClO5/c13-8-3-1-2-7(4-8)10(15)5-9(14)6-11(16)12(17)18/h1-4,6,16H,5H2,(H,17,18)/b11-6-

Potential Energy
Epot(MMFF94)=58.0215 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 268.652 g/mol
• logS: -2.81309
• SlogP: 2.0084
• Reactive groups: 1

Topological Properties

• Globularity: 0.00392086
• Sterimol/B1: 2.37328
• Sterimol/B2: 2.37682
• Sterimol/B3: 2.91561
• Sterimol/B4: 6.03686
• Sterimol/L: 15.9553

Surface and Volume Properties

• Accessible surface: 465.078
• Positive charged surface: 221.516
• Negative charged surface: 243.563
• Volume: 224.125
• Hydrophobic surface: 274.808
• Hydrophilic surface: 190.27

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