IBS-ZINC03960893

MMsINC code: MMs01872516

• Type: Neutral
• Formula: C₃₃H₄₀O₁₅
• SMILES: O1C(CO)C(O)C(O)C(O)C1Oc1cc(O)c2c(OC(=C(OC3OC(C)C(O)C(O)C3O)C2=O)c2ccc(OC)cc2)c1CC=C(C)C
• InChI: InChI=1/C33H40O15/c1-13(2)5-10-17-19(45-33-28(42)26(40)23(37)20(12-34)46-33)11-18(35)21-24(38)31(48-32-27(41)25(39)22(36)14(3)44-32)29(47-30(17)21)15-6-8-16(43-4)9-7-15/h5-9,11,14,20,22-23,25-28,32-37,39-42H,10,12H2,1-4H3/t14-,20+,22-,23+,25+,26-,27+,28+,32-,33+/m0/s1

Potential Energy
Epot(MMFF94)=253.109 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 676.668 g/mol
• logS: -5.44652
• SlogP: -0.12383
• Reactive groups: 1

Topological Properties

• Globularity: 0.0499195
• Sterimol/B1: 2.1628
• Sterimol/B2: 3.76195
• Sterimol/B3: 4.35402
• Sterimol/B4: 13.1217
• Sterimol/L: 20.7265

Surface and Volume Properties

• Accessible surface: 920.067
• Positive charged surface: 677.678
• Negative charged surface: 242.388
• Volume: 595.125
• Hydrophobic surface: 539.704
• Hydrophilic surface: 380.363

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 14
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0