ACROSORGANICS-ZINC03861123

MMsINC code: MMs00015747

• Type: Ionized
• Formula: C₈H₄O₉-4
• 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)/p-4/t1-,2-,3-,4+/m0/s1

Potential Energy
Epot(MMFF94)=135.197 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 244.111 g/mol
• logS: -0.42014
• SlogP: -7.0142
• Reactive groups: 0

Topological Properties

• Globularity: 0.259282
• Sterimol/B1: 3.21751
• Sterimol/B2: 3.28284
• Sterimol/B3: 3.57487
• Sterimol/B4: 4.91973
• Sterimol/L: 9.86588

Surface and Volume Properties

• Accessible surface: 371.559
• Positive charged surface: 103.584
• Negative charged surface: 267.975
• Volume: 171.375
• Hydrophobic surface: 47.1346
• Hydrophilic surface: 324.4244

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 8
• 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: 0