NCID-ZINC04879707

MMsINC code: MMs02412002

• Type: Ionized
• Formula: C₈H₉O₄-
• SMILES: O=C1CCCC(=O)C1CC(=O)[O-]
• InChI: InChI=1/C8H10O4/c9-6-2-1-3-7(10)5(6)4-8(11)12/h5H,1-4H2,(H,11,12)/p-1

Potential Energy
Epot(MMFF94)=5.34381 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 169.156 g/mol
• logS: -0.26238
• SlogP: -0.9353
• Reactive groups: 0

Topological Properties

• Globularity: 0.143482
• Sterimol/B1: 2.57892
• Sterimol/B2: 3.47059
• Sterimol/B3: 3.56726
• Sterimol/B4: 4.4437
• Sterimol/L: 10.8055

Surface and Volume Properties

• Accessible surface: 335.347
• Positive charged surface: 181.261
• Negative charged surface: 154.086
• Volume: 149.25
• Hydrophobic surface: 176.075
• Hydrophilic surface: 159.272

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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