PUBCHEM-ZINC05414854

MMsINC code: MMs03261636

• Type: Ionized
• Formula: C₈H₉O₄-
• SMILES: O=C1CCC(=O)C1(CC(=O)[O-])C
• InChI: InChI=1/C8H10O4/c1-8(4-7(11)12)5(9)2-3-6(8)10/h2-4H2,1H3,(H,11,12)/p-1

Potential Energy
Epot(MMFF94)=12.4531 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: 0.370549
• Sterimol/B1: 2.13473
• Sterimol/B2: 3.1974
• Sterimol/B3: 4.11936
• Sterimol/B4: 5.80979
• Sterimol/L: 9.5898

Surface and Volume Properties

• Accessible surface: 330.381
• Positive charged surface: 170.751
• Negative charged surface: 159.63
• Volume: 150.25
• Hydrophobic surface: 166.585
• Hydrophilic surface: 163.796

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