PUBCHEM-ZINC02558238

MMsINC code: MMs02900726

• Type: Ionized
• Formula: C₆H₉O₄-
• SMILES: O(C(=O)CC(C(=O)[O-])C)C
• InChI: InChI=1/C6H10O4/c1-4(6(8)9)3-5(7)10-2/h4H,3H2,1-2H3,(H,8,9)/p-1/t4-/m1/s1

Potential Energy
Epot(MMFF94)=7.13679 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 145.134 g/mol
• logS: -0.22061
• SlogP: -1.0645
• Reactive groups: 1

Topological Properties

• Globularity: 0.101096
• Sterimol/B1: 2.2084
• Sterimol/B2: 2.56038
• Sterimol/B3: 3.28229
• Sterimol/B4: 4.81375
• Sterimol/L: 11.0875

Surface and Volume Properties

• Accessible surface: 327.503
• Positive charged surface: 209.326
• Negative charged surface: 118.177
• Volume: 132.375
• Hydrophobic surface: 186.757
• Hydrophilic surface: 140.746

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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