PUBCHEM-ZINC06361312

MMsINC code: MMs03686852

• Type: Neutral
• Formula: C₁₈H₂₈O₉
• SMILES: O1C(CO)C(O)C(O)C(O)C1OCC\C=C/CC1C(CCC1=O)CC(O)=O
• InChI: InChI=1/C18H28O9/c19-9-13-15(23)16(24)17(25)18(27-13)26-7-3-1-2-4-11-10(8-14(21)22)5-6-12(11)20/h1-2,10-11,13,15-19,23-25H,3-9H2,(H,21,22)/b2-1-/t10-,11+,13-,15+,16+,17+,18-/m0/s1

Potential Energy
Epot(MMFF94)=119.891 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 388.413 g/mol
• logS: 0.04721
• SlogP: -0.7907
• Reactive groups: 0

Topological Properties

• Globularity: 0.0368537
• Sterimol/B1: 2.72279
• Sterimol/B2: 3.93419
• Sterimol/B3: 5.44248
• Sterimol/B4: 5.77634
• Sterimol/L: 17.3576

Surface and Volume Properties

• Accessible surface: 664.316
• Positive charged surface: 492.703
• Negative charged surface: 171.613
• Volume: 351.125
• Hydrophobic surface: 344.414
• Hydrophilic surface: 319.902

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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