MICROSOURCE-ZINC03984002

MMsINC code: MMs02189668

• Type: Neutral
• Formula: C₃₃H₃₂O₁₆
• SMILES: O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1Oc1cc(OC(=O)C)c2c(OC(=CC2=O)c2ccc(OC(=O)C)cc2)c1
• InChI: InChI=1/C33H32O16/c1-15(34)41-14-28-30(44-18(4)37)31(45-19(5)38)32(46-20(6)39)33(49-28)47-23-11-26(43-17(3)36)29-24(40)13-25(48-27(29)12-23)21-7-9-22(10-8-21)42-16(2)35/h7-13,28,30-33H,14H2,1-6H3/t28-,30-,31+,32-,33-/m1/s1

Potential Energy
Epot(MMFF94)=173.382 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 684.603 g/mol
• logS: -7.14024
• SlogP: 2.6153
• Reactive groups: 1

Topological Properties

• Globularity: 0.0625935
• Sterimol/B1: 2.33928
• Sterimol/B2: 2.91063
• Sterimol/B3: 7.06115
• Sterimol/B4: 12.6179
• Sterimol/L: 24.6649

Surface and Volume Properties

• Accessible surface: 1008.99
• Positive charged surface: 576.318
• Negative charged surface: 432.673
• Volume: 591.875
• Hydrophobic surface: 779.292
• Hydrophilic surface: 229.698

Pharmacophoric Properties

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

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0