PUBCHEM-ZINC00003769

MMsINC code: MMs02625680

• Type: Neutral
• Formula: C₇H₈O₄
• 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)

Potential Energy
Epot(MMFF94)=-5.33586 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 156.137 g/mol
• logS: -0.42264
• SlogP: 0.3344
• Reactive groups: 0

Topological Properties

• Globularity: 0.100165
• Sterimol/B1: 2.47339
• Sterimol/B2: 3.10134
• Sterimol/B3: 3.22198
• Sterimol/B4: 4.56211
• Sterimol/L: 11.4013

Surface and Volume Properties

• Accessible surface: 329.509
• Positive charged surface: 201.752
• Negative charged surface: 127.756
• Volume: 138.25
• Hydrophobic surface: 132.25
• Hydrophilic surface: 197.259

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