PUBCHEM-ZINC02532459

MMsINC code: MMs02895925

• Type: Ionized
• Formula: C₁₀H₆O₇-2
• SMILES: O1C=C(OC)C(=O)C=C1C=C(C(=O)[O-])C(=O)[O-]
• InChI: InChI=1/C10H8O7/c1-16-8-4-17-5(3-7(8)11)2-6(9(12)13)10(14)15/h2-4H,1H3,(H,12,13)(H,14,15)/p-2

Potential Energy
Epot(MMFF94)=32.8564 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 238.151 g/mol
• logS: -2.37014
• SlogP: -2.6164
• Reactive groups: 1

Topological Properties

• Globularity: 0.0228491
• Sterimol/B1: 2.75798
• Sterimol/B2: 3.1136
• Sterimol/B3: 3.40138
• Sterimol/B4: 5.42555
• Sterimol/L: 13.7653

Surface and Volume Properties

• Accessible surface: 414.02
• Positive charged surface: 186.677
• Negative charged surface: 227.343
• Volume: 192
• Hydrophobic surface: 189.193
• Hydrophilic surface: 224.827

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 4
• 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