ACROSORGANICS-ZINC03861123

MMsINC code: MMs00015746

• Type: Neutral
• Formula: C₈H₈O₉
• SMILES: O1C(C(O)=O)C(C(O)=O)C(C(O)=O)C1C(O)=O
• InChI: InChI=1/C8H8O9/c9-5(10)1-2(6(11)12)4(8(15)16)17-3(1)7(13)14/h1-4H,(H,9,10)(H,11,12)(H,13,14)(H,15,16)/t1-,2-,3-,4+/m0/s1

Potential Energy
Epot(MMFF94)=15.3973 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 248.143 g/mol
• logS: 0.62166
• SlogP: -1.6754
• Reactive groups: 0

Topological Properties

• Globularity: 0.198218
• Sterimol/B1: 3.73076
• Sterimol/B2: 3.78592
• Sterimol/B3: 3.82864
• Sterimol/B4: 4.96402
• Sterimol/L: 10.9537

Surface and Volume Properties

• Accessible surface: 389.509
• Positive charged surface: 220.603
• Negative charged surface: 168.906
• Volume: 177.875
• Hydrophobic surface: 46.009
• Hydrophilic surface: 343.5

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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