FRINTON-ZINC05249124

MMsINC code: MMs01728134

• Type: Neutral
• Formula: C₉H₈O₄
• SMILES: O(CC(O)=O)c1cc(ccc1)C=O
• InChI: InChI=1/C9H8O4/c10-5-7-2-1-3-8(4-7)13-6-9(11)12/h1-5H,6H2,(H,11,12)

Potential Energy
Epot(MMFF94)=38.6658 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 180.159 g/mol
• logS: -1.43721
• SlogP: 0.9625
• Reactive groups: 1

Topological Properties

• Globularity: 0.00894034
• Sterimol/B1: 2.37412
• Sterimol/B2: 2.37599
• Sterimol/B3: 2.55846
• Sterimol/B4: 5.62457
• Sterimol/L: 13.359

Surface and Volume Properties

• Accessible surface: 369.823
• Positive charged surface: 213.881
• Negative charged surface: 155.942
• Volume: 163.75
• Hydrophobic surface: 197.82
• Hydrophilic surface: 172.003

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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