AURORAFEINCHEMIE-ZINC06732109

MMsINC code: MMs00480115

• Type: Neutral
• Formula: C₈H₆O₅
• SMILES: o1cccc1C(=O)\C=C(/O)\C(O)=O
• InChI: InChI=1/C8H6O5/c9-5(4-6(10)8(11)12)7-2-1-3-13-7/h1-4,10H,(H,11,12)/b6-4-

Potential Energy
Epot(MMFF94)=29.3162 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 182.131 g/mol
• logS: -1.6171
• SlogP: 0.9888
• Reactive groups: 1

Topological Properties

• Globularity: 6.3483e-08
• Sterimol/B1: 2.09712
• Sterimol/B2: 2.09803
• Sterimol/B3: 3.62494
• Sterimol/B4: 3.651
• Sterimol/L: 12.9612

Surface and Volume Properties

• Accessible surface: 360.128
• Positive charged surface: 181.541
• Negative charged surface: 178.587
• Volume: 155.125
• Hydrophobic surface: 184.256
• Hydrophilic surface: 175.872

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