PUBCHEM-ZINC06037772

MMsINC code: MMs03507844

• Type: Neutral
• Formula: C₁₆H₂₄O₉
• SMILES: O1C(CO)C(O)C(O)C(O)C1OC1OC=C(C=O)C2(O)C1C(CC2)C
• InChI: InChI=1/C16H24O9/c1-7-2-3-16(22)8(4-17)6-23-14(10(7)16)25-15-13(21)12(20)11(19)9(5-18)24-15/h4,6-7,9-15,18-22H,2-3,5H2,1H3/t7-,9+,10-,11+,12-,13+,14-,15-,16-/m0/s1

Potential Energy
Epot(MMFF94)=95.5446 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 360.359 g/mol
• logS: -0.60353
• SlogP: -1.9808
• Reactive groups: 1

Topological Properties

• Globularity: 0.08934
• Sterimol/B1: 2.60201
• Sterimol/B2: 2.91834
• Sterimol/B3: 4.61945
• Sterimol/B4: 7.71082
• Sterimol/L: 14.1607

Surface and Volume Properties

• Accessible surface: 556.59
• Positive charged surface: 405.949
• Negative charged surface: 150.642
• Volume: 314.375
• Hydrophobic surface: 291.534
• Hydrophilic surface: 265.056

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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