IBS-ZINC04273379

MMsINC code: MMs01882705

• 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)=220.978 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: 0.0830122
• Sterimol/B1: 4.2201
• Sterimol/B2: 4.799
• Sterimol/B3: 5.01691
• Sterimol/B4: 10.6833
• Sterimol/L: 21.6387

Surface and Volume Properties

• Accessible surface: 878.781
• Positive charged surface: 608.018
• Negative charged surface: 270.763
• Volume: 514.125
• Hydrophobic surface: 473.603
• Hydrophilic surface: 405.178

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