PUBCHEM-ZINC03869554

MMsINC code: MMs03078648

• Type: Ionized
• Formula: C₆H₉O₄-
• SMILES: OC(CC(=O)C)CC(=O)[O-]
• InChI: InChI=1/C6H10O4/c1-4(7)2-5(8)3-6(9)10/h5,8H,2-3H2,1H3,(H,9,10)/p-1/t5-/m0/s1

Potential Energy
Epot(MMFF94)=-8.00023 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 145.134 g/mol
• logS: 0.25316
• SlogP: -1.5336
• Reactive groups: 1

Topological Properties

• Globularity: 0.106843
• Sterimol/B1: 2.83807
• Sterimol/B2: 2.91131
• Sterimol/B3: 2.92035
• Sterimol/B4: 4.10463
• Sterimol/L: 11.0062

Surface and Volume Properties

• Accessible surface: 316.177
• Positive charged surface: 171.912
• Negative charged surface: 144.264
• Volume: 130.25
• Hydrophobic surface: 158.455
• Hydrophilic surface: 157.722

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1