AURORAFEINCHEMIE-ZINC06732199

MMsINC code: MMs00480231

• Type: Neutral
• Formula: C₁₀H₆Cl₂O₄
• SMILES: Clc1cc(Cl)ccc1C(=O)\C=C(/O)\C(O)=O
• InChI: InChI=1/C10H6Cl2O4/c11-5-1-2-6(7(12)3-5)8(13)4-9(14)10(15)16/h1-4,14H,(H,15,16)/b9-4-

Potential Energy
Epot(MMFF94)=56.1705 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 261.06 g/mol
• logS: -3.33411
• SlogP: 2.7026
• Reactive groups: 1

Topological Properties

• Globularity: 7.80301e-08
• Sterimol/B1: 2.097
• Sterimol/B2: 2.0987
• Sterimol/B3: 2.54314
• Sterimol/B4: 6.47408
• Sterimol/L: 14.4827

Surface and Volume Properties

• Accessible surface: 421.978
• Positive charged surface: 162.795
• Negative charged surface: 259.183
• Volume: 204.25
• Hydrophobic surface: 266.038
• Hydrophilic surface: 155.94

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