AURORAFEINCHEMIE-ZINC02455560

MMsINC code: MMs00453593

• Type: Neutral
• Formula: C₇H₆O₄
• SMILES: o1cccc1CC(=O)C(O)=O
• InChI: InChI=1/C7H6O4/c8-6(7(9)10)4-5-2-1-3-11-5/h1-3H,4H2,(H,9,10)

Potential Energy
Epot(MMFF94)=27.0082 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 154.121 g/mol
• logS: -1.49867
• SlogP: 0.47577
• Reactive groups: 0

Topological Properties

• Globularity: 0.100732
• Sterimol/B1: 2.53019
• Sterimol/B2: 3.09296
• Sterimol/B3: 3.42517
• Sterimol/B4: 3.7127
• Sterimol/L: 11.2884

Surface and Volume Properties

• Accessible surface: 328.676
• Positive charged surface: 163.476
• Negative charged surface: 165.2
• Volume: 133.5
• Hydrophobic surface: 178.887
• Hydrophilic surface: 149.789

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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