PUBCHEM-ZINC00003769

MMsINC code: MMs02625681

• Type: Ionized
• Formula: C₇H₇O₄-
• SMILES: O1CC=C(CCC(=O)[O-])C1=O
• InChI: InChI=1/C7H8O4/c8-6(9)2-1-5-3-4-11-7(5)10/h3H,1-2,4H2,(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=-0.949266 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 155.129 g/mol
• logS: -0.68309
• SlogP: -1.0003
• Reactive groups: 0

Topological Properties

• Globularity: 0.118232
• Sterimol/B1: 2.69153
• Sterimol/B2: 3.20177
• Sterimol/B3: 3.29186
• Sterimol/B4: 4.39566
• Sterimol/L: 10.921

Surface and Volume Properties

• Accessible surface: 323.336
• Positive charged surface: 179.745
• Negative charged surface: 143.591
• Volume: 133.875
• Hydrophobic surface: 128.19
• Hydrophilic surface: 195.146

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 2
• 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