NCID-ZINC01584908

MMsINC code: MMs02241443

• Type: Ionized
• Formula: C₆H₈O₅-2
• SMILES: O(CCC(=O)[O-])CCC(=O)[O-]
• InChI: InChI=1/C6H10O5/c7-5(8)1-3-11-4-2-6(9)10/h1-4H2,(H,7,8)(H,9,10)/p-2

Potential Energy
Epot(MMFF94)=1.13308 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 160.125 g/mol
• logS: -0.0096
• SlogP: -2.717
• Reactive groups: 0

Topological Properties

• Globularity: 0.0439593
• Sterimol/B1: 2.14397
• Sterimol/B2: 2.37682
• Sterimol/B3: 2.37773
• Sterimol/B4: 3.76317
• Sterimol/L: 13.081

Surface and Volume Properties

• Accessible surface: 346.291
• Positive charged surface: 192.134
• Negative charged surface: 154.156
• Volume: 136.625
• Hydrophobic surface: 145.419
• Hydrophilic surface: 200.872

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