PUBCHEM-ZINC05599155

MMsINC code: MMs03319153

• Type: Neutral
• Formula: C₁₃H₁₇ClO₇
• SMILES: Cl\C=C\C(OC1OC(C(O)=O)C(O)C(O)C1O)(CC)C#C
• InChI: InChI=1/C13H17ClO7/c1-3-13(4-2,5-6-14)21-12-9(17)7(15)8(16)10(20-12)11(18)19/h1,5-10,12,15-17H,4H2,2H3,(H,18,19)/b6-5+/t7-,8-,9+,10-,12-,13+/m0/s1

Potential Energy
Epot(MMFF94)=79.6156 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 320.725 g/mol
• logS: -1.77909
• SlogP: -0.461392
• Reactive groups: 0

Topological Properties

• Globularity: 0.165847
• Sterimol/B1: 2.55003
• Sterimol/B2: 3.87116
• Sterimol/B3: 6.20059
• Sterimol/B4: 6.25992
• Sterimol/L: 13.2684

Surface and Volume Properties

• Accessible surface: 501.855
• Positive charged surface: 263.738
• Negative charged surface: 238.117
• Volume: 277.25
• Hydrophobic surface: 289.611
• Hydrophilic surface: 212.244

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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