ACROSORGANICS-ZINC04261818

MMsINC code: MMs00016897

• Type: Neutral
• Formula: C₁₃H₂₄O₁₂
• SMILES: O1C(CO)C(O)C(O)C(O)C1OC(C(O)C(O)C(O)=O)C(O)C(O)C
• InChI: InChI=1/C13H24O12/c1-3(15)5(16)11(8(19)9(20)12(22)23)25-13-10(21)7(18)6(17)4(2-14)24-13/h3-11,13-21H,2H2,1H3,(H,22,23)/t3-,4-,5-,6+,7+,8-,9-,10-,11-,13+/m1/s1

Potential Energy
Epot(MMFF94)=137.497 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 372.323 g/mol
• logS: 1.39188
• SlogP: -5.2804
• Reactive groups: 0

Topological Properties

• Globularity: 0.312439
• Sterimol/B1: 2.32835
• Sterimol/B2: 3.96365
• Sterimol/B3: 4.9416
• Sterimol/B4: 9.8195
• Sterimol/L: 11.3896

Surface and Volume Properties

• Accessible surface: 551.531
• Positive charged surface: 394.909
• Negative charged surface: 156.622
• Volume: 308.125
• Hydrophobic surface: 187.974
• Hydrophilic surface: 363.557

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 12
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0