PUBCHEM-ZINC03871007

MMsINC code: MMs03080121

• Type: Ionized
• Formula: C₆H₈O₇-2
• SMILES: OC(C(O)C(=O)[O-])CC(O)C(=O)[O-]
• InChI: InChI=1/C6H10O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2-4,7-9H,1H2,(H,10,11)(H,12,13)/p-2/t2-,3-,4-/m0/s1

Potential Energy
Epot(MMFF94)=45.9426 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 192.123 g/mol
• logS: 0.30273
• SlogP: -5.041
• Reactive groups: 0

Topological Properties

• Globularity: 0.133766
• Sterimol/B1: 3.10965
• Sterimol/B2: 3.27282
• Sterimol/B3: 3.76232
• Sterimol/B4: 3.77066
• Sterimol/L: 11.627

Surface and Volume Properties

• Accessible surface: 338.346
• Positive charged surface: 158.525
• Negative charged surface: 179.821
• Volume: 144.875
• Hydrophobic surface: 76.3134
• Hydrophilic surface: 262.0326

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 4
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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