SIAL-ZINC04543790

MMsINC code: MMs03921618

• Type: Neutral
• Formula: C₁₂H₁₈O₁₃
• SMILES: O1C(C(O)=O)C(O)C(O)C(O)C1OC(C(O)C(O)C=O)C(O)C(O)=O
• InChI: InChI=1/C12H18O13/c13-1-2(14)3(15)8(7(19)10(20)21)24-12-6(18)4(16)5(17)9(25-12)11(22)23/h1-9,12,14-19H,(H,20,21)(H,22,23)/t2-,3+,4+,5-,6+,7-,8-,9+,12-/m0/s1

Potential Energy
Epot(MMFF94)=134.812 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 370.263 g/mol
• logS: 1.28562
• SlogP: -5.37
• Reactive groups: 1

Topological Properties

• Globularity: 0.185449
• Sterimol/B1: 2.67273
• Sterimol/B2: 2.80609
• Sterimol/B3: 5.13474
• Sterimol/B4: 7.80619
• Sterimol/L: 12.4079

Surface and Volume Properties

• Accessible surface: 515.557
• Positive charged surface: 338.583
• Negative charged surface: 176.973
• Volume: 282
• Hydrophobic surface: 118.161
• Hydrophilic surface: 397.396

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 13
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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