NCID-ZINC05432381

MMsINC code: MMs02461344

• Type: Neutral
• Formula: C₂₈H₃₂O₁₅
• SMILES: O1C(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C(O)C1Oc1cc(O)c2c(OC=C(C2=O)c2ccc(OC)cc2)c1
• InChI: InChI=1/C28H32O15/c1-38-12-4-2-11(3-5-12)14-9-39-16-7-13(6-15(30)19(16)20(14)31)41-28-26(37)24(35)22(33)18(43-28)10-40-27-25(36)23(34)21(32)17(8-29)42-27/h2-7,9,17-18,21-30,32-37H,8,10H2,1H3/t17-,18-,21+,22+,23+,24+,25+,26+,27-,28+/m0/s1

Potential Energy
Epot(MMFF94)=232.48 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 608.549 g/mol
• logS: -3.06737
• SlogP: -1.9801
• Reactive groups: 1

Topological Properties

• Globularity: 0.0831958
• Sterimol/B1: 3.51678
• Sterimol/B2: 4.86136
• Sterimol/B3: 6.7888
• Sterimol/B4: 7.3948
• Sterimol/L: 20.5839

Surface and Volume Properties

• Accessible surface: 863.251
• Positive charged surface: 613.027
• Negative charged surface: 250.224
• Volume: 514.375
• Hydrophobic surface: 526.48
• Hydrophilic surface: 336.771

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