NCID-ZINC04879707

MMsINC code: MMs02412003

• Type: Ionized
• Formula: C₈H₉O₄-
• SMILES: OC=1CCCC(=O)C=1CC(=O)[O-]
• InChI: InChI=1/C8H10O4/c9-6-2-1-3-7(10)5(6)4-8(11)12/h9H,1-4H2,(H,11,12)/p-1

Potential Energy
Epot(MMFF94)=16.8347 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 169.156 g/mol
• logS: -0.36404
• SlogP: -0.3085
• Reactive groups: 1

Topological Properties

• Globularity: 0.145255
• Sterimol/B1: 2.67969
• Sterimol/B2: 3.64265
• Sterimol/B3: 3.81687
• Sterimol/B4: 4.68473
• Sterimol/L: 10.7027

Surface and Volume Properties

• Accessible surface: 334.932
• Positive charged surface: 187.467
• Negative charged surface: 147.465
• Volume: 149.5
• Hydrophobic surface: 178.135
• Hydrophilic surface: 156.797

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