NCID-ZINC01721252

MMsINC code: MMs02346103

• Type: Ionized
• Formula: C₈H₁₁O₄-
• SMILES: O=C(\C(=C(/O)\C)\CCC(=O)[O-])C
• InChI: InChI=1/C8H12O4/c1-5(9)7(6(2)10)3-4-8(11)12/h9H,3-4H2,1-2H3,(H,11,12)/p-1/b7-5+

Potential Energy
Epot(MMFF94)=13.4666 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 171.172 g/mol
• logS: -0.14623
• SlogP: -0.0625
• Reactive groups: 1

Topological Properties

• Globularity: 0.157111
• Sterimol/B1: 2.63151
• Sterimol/B2: 3.17873
• Sterimol/B3: 3.496
• Sterimol/B4: 5.62708
• Sterimol/L: 10.7728

Surface and Volume Properties

• Accessible surface: 362.968
• Positive charged surface: 184.795
• Negative charged surface: 178.173
• Volume: 160.875
• Hydrophobic surface: 196.131
• Hydrophilic surface: 166.837

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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