PUBCHEM-ZINC06031831

MMsINC code: MMs03504459

• Type: Neutral
• Formula: C₁₇H₂₂O₆
• SMILES: O1C2(CC3(C(=CC2=O)C2OC2C(OC(=O)C)C3C)C)C1(CO)C
• InChI: InChI=1/C17H22O6/c1-8-12(21-9(2)19)14-13(22-14)10-5-11(20)17(6-15(8,10)3)16(4,7-18)23-17/h5,8,12-14,18H,6-7H2,1-4H3/t8-,12-,13+,14-,15+,16-,17+/m1/s1

Potential Energy
Epot(MMFF94)=93.5071 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 322.357 g/mol
• logS: -2.73515
• SlogP: 0.7607
• Reactive groups: 1

Topological Properties

• Globularity: 0.104609
• Sterimol/B1: 2.27856
• Sterimol/B2: 3.16051
• Sterimol/B3: 4.23185
• Sterimol/B4: 6.72396
• Sterimol/L: 15.3158

Surface and Volume Properties

• Accessible surface: 511.527
• Positive charged surface: 303.182
• Negative charged surface: 208.345
• Volume: 295.375
• Hydrophobic surface: 318.631
• Hydrophilic surface: 192.896

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• 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: 1