PUBCHEM-ZINC06031158

MMsINC code: MMs03503690

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=134.179 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: 0.0997105
• Sterimol/B1: 3.07437
• Sterimol/B2: 3.39527
• Sterimol/B3: 4.58328
• Sterimol/B4: 6.95951
• Sterimol/L: 14.0227

Surface and Volume Properties

• Accessible surface: 550.169
• Positive charged surface: 411.165
• Negative charged surface: 139.004
• Volume: 308.5
• Hydrophobic surface: 291.417
• Hydrophilic surface: 258.752

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