PUBCHEM-ZINC05647933

MMsINC code: MMs03334697

• Type: Ionized
• Formula: C₇H₉O₄-
• SMILES: O(CCC)C(=O)\C=C\C(=O)[O-]
• InChI: InChI=1/C7H10O4/c1-2-5-11-7(10)4-3-6(8)9/h3-4H,2,5H2,1H3,(H,8,9)/p-1/b4-3+

Potential Energy
Epot(MMFF94)=-0.207204 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 157.145 g/mol
• logS: -1.2898
• SlogP: -0.7543
• Reactive groups: 0

Topological Properties

• Globularity: 0.0234222
• Sterimol/B1: 2.38003
• Sterimol/B2: 2.38182
• Sterimol/B3: 3.49689
• Sterimol/B4: 3.62065
• Sterimol/L: 13.639

Surface and Volume Properties

• Accessible surface: 365.164
• Positive charged surface: 203.9
• Negative charged surface: 161.263
• Volume: 147.875
• Hydrophobic surface: 185.987
• Hydrophilic surface: 179.177

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