CHEMDIV-ZINC03092580

MMsINC code: MMs00909684

• Type: Ionized
• Formula: C₇H₇O₄-
• SMILES: O(C(=O)CCC(=O)[O-])CC#C
• InChI: InChI=1/C7H8O4/c1-2-5-11-7(10)4-3-6(8)9/h1H,3-5H2,(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=-1.57278 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 155.129 g/mol
• logS: -0.93749
• SlogP: -1.30709
• Reactive groups: 1

Topological Properties

• Globularity: 0.0312783
• Sterimol/B1: 2.37852
• Sterimol/B2: 2.37962
• Sterimol/B3: 2.75181
• Sterimol/B4: 4.43704
• Sterimol/L: 13.4854

Surface and Volume Properties

• Accessible surface: 355.001
• Positive charged surface: 167.816
• Negative charged surface: 187.185
• Volume: 142.75
• Hydrophobic surface: 188.814
• Hydrophilic surface: 166.187

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