NCID-ZINC01532761

MMsINC code: MMs02218890

• Type: Ionized
• Formula: C₆H₆O₅-2
• SMILES: O=C(CCC(=O)[O-])CC(=O)[O-]
• InChI: InChI=1/C6H8O5/c7-4(3-6(10)11)1-2-5(8)9/h1-3H2,(H,8,9)(H,10,11)/p-2

Potential Energy
Epot(MMFF94)=5.38116 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 158.109 g/mol
• logS: -0.08023
• SlogP: -2.7744
• Reactive groups: 1

Topological Properties

• Globularity: 0.110035
• Sterimol/B1: 2.55282
• Sterimol/B2: 3.09667
• Sterimol/B3: 3.46652
• Sterimol/B4: 3.84358
• Sterimol/L: 11.8019

Surface and Volume Properties

• Accessible surface: 321.653
• Positive charged surface: 141.5
• Negative charged surface: 180.154
• Volume: 128.5
• Hydrophobic surface: 93.7429
• Hydrophilic surface: 227.9101

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 4
• 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