NCID-ZINC01675146

MMsINC code: MMs02310534

• Type: Ionized
• Formula: C₆H₇O₅-
• SMILES: O(C(=O)C(=O)CC(=O)[O-])CC
• InChI: InChI=1/C6H8O5/c1-2-11-6(10)4(7)3-5(8)9/h2-3H2,1H3,(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=3.7727 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 159.117 g/mol
• logS: -0.79548
• SlogP: -1.7414
• Reactive groups: 0

Topological Properties

• Globularity: 0.107826
• Sterimol/B1: 2.42234
• Sterimol/B2: 3.58246
• Sterimol/B3: 3.9752
• Sterimol/B4: 4.00044
• Sterimol/L: 10.8329

Surface and Volume Properties

• Accessible surface: 334.57
• Positive charged surface: 176.166
• Negative charged surface: 158.404
• Volume: 134.125
• Hydrophobic surface: 141.835
• Hydrophilic surface: 192.735

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