MICROSOURCE-ZINC03977803

MMsINC code: MMs02188384

• Type: Neutral
• Formula: C₂₈H₃₂O₁₅
• SMILES: O1C(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C(O)C1Oc1cc(O)c2c(OC(=CC2=O)c2cc(O)c(OC)cc2)c1
• InChI: InChI=1/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3/t10-,19-,21-,22-,23+,24+,25+,26-,27+,28-/m1/s1

Potential Energy
Epot(MMFF94)=218.089 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 608.549 g/mol
• logS: -3.52438
• SlogP: -1.2469
• Reactive groups: 1

Topological Properties

• Globularity: 0.0808342
• Sterimol/B1: 2.07761
• Sterimol/B2: 3.90249
• Sterimol/B3: 8.03464
• Sterimol/B4: 9.646
• Sterimol/L: 21.4801

Surface and Volume Properties

• Accessible surface: 851.441
• Positive charged surface: 597.341
• Negative charged surface: 254.1
• Volume: 511.375
• Hydrophobic surface: 459.741
• Hydrophilic surface: 391.7

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