PUBCHEM-ZINC04099189

MMsINC code: MMs03091445

• Type: Neutral
• Formula: C₁₆H₂₄O₉
• SMILES: O1C(CO)C(O)C(O)C(O)C1OC1OC=C(C2C1C(CC2)C)C(O)=O
• InChI: InChI=1/C16H24O9/c1-6-2-3-7-8(14(21)22)5-23-15(10(6)7)25-16-13(20)12(19)11(18)9(4-17)24-16/h5-7,9-13,15-20H,2-4H2,1H3,(H,21,22)/t6-,7+,9+,10+,11+,12-,13+,15-,16-/m0/s1

Potential Energy
Epot(MMFF94)=86.4051 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 360.359 g/mol
• logS: -1.15274
• SlogP: -1.21
• Reactive groups: 0

Topological Properties

• Globularity: 0.0807959
• Sterimol/B1: 2.3358
• Sterimol/B2: 2.88685
• Sterimol/B3: 4.45003
• Sterimol/B4: 8.13056
• Sterimol/L: 14.0794

Surface and Volume Properties

• Accessible surface: 568.174
• Positive charged surface: 408.214
• Negative charged surface: 159.959
• Volume: 314
• Hydrophobic surface: 287.457
• Hydrophilic surface: 280.717

Pharmacophoric Properties

• Hydrogen bond donors: 6
• 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