PUBCHEM-ZINC05114537

MMsINC code: MMs03202674

• Type: Neutral
• Formula: C₉H₁₀O₄
• SMILES: O(C)C=1C(=O)C(O)=C(C)C(=O)C=1C
• InChI: InChI=1/C9H10O4/c1-4-6(10)5(2)9(13-3)8(12)7(4)11/h11H,1-3H3

Potential Energy
Epot(MMFF94)=40.3562 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 182.175 g/mol
• logS: -1.20811
• SlogP: 0.8906
• Reactive groups: 1

Topological Properties

• Globularity: 0.0561912
• Sterimol/B1: 2.58651
• Sterimol/B2: 2.95605
• Sterimol/B3: 4.27906
• Sterimol/B4: 4.68547
• Sterimol/L: 10.9598

Surface and Volume Properties

• Accessible surface: 362.328
• Positive charged surface: 241.839
• Negative charged surface: 120.49
• Volume: 168.875
• Hydrophobic surface: 247.55
• Hydrophilic surface: 114.778

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