PUBCHEM-ZINC03869728

MMsINC code: MMs03078855

• Type: Ionized
• Formula: C₇H₈O₇-2
• SMILES: OC(C(CC(=O)[O-])C(O)=O)(C(=O)[O-])C
• InChI: InChI=1/C7H10O7/c1-7(14,6(12)13)3(5(10)11)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-2/t3-,7+/m1/s1

Potential Energy
Epot(MMFF94)=27.2516 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 204.134 g/mol
• logS: 0.13797
• SlogP: -3.6719
• Reactive groups: 0

Topological Properties

• Globularity: 0.332973
• Sterimol/B1: 2.32574
• Sterimol/B2: 2.38346
• Sterimol/B3: 4.63014
• Sterimol/B4: 5.63034
• Sterimol/L: 10.0716

Surface and Volume Properties

• Accessible surface: 345.184
• Positive charged surface: 151.745
• Negative charged surface: 193.439
• Volume: 159.25
• Hydrophobic surface: 75.0917
• Hydrophilic surface: 270.0923

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 4
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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