INDOFINE-ZINC04349034

MMsINC code: MMs02091957

• Type: Neutral
• Formula: C₂₆H₂₈O₁₄
• SMILES: O1C(CO)C(O)C(O)C(OC2OCC(O)(CO)C2O)C1Oc1cc(O)c2c(OC(=CC2=O)c2ccc(O)cc2)c1
• InChI: InChI=1/C26H28O14/c27-8-18-20(32)21(33)22(40-25-23(34)26(35,9-28)10-36-25)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-30,32-35H,8-10H2/t18-,20-,21+,22-,23+,24-,25+,26+/m1/s1

Potential Energy
Epot(MMFF94)=220.04 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 564.496 g/mol
• logS: -3.14679
• SlogP: -1.6424
• Reactive groups: 1

Topological Properties

• Globularity: 0.0495343
• Sterimol/B1: 3.62768
• Sterimol/B2: 3.71732
• Sterimol/B3: 5.5784
• Sterimol/B4: 9.29976
• Sterimol/L: 19.5659

Surface and Volume Properties

• Accessible surface: 803.576
• Positive charged surface: 548.448
• Negative charged surface: 255.129
• Volume: 472.5
• Hydrophobic surface: 420.122
• Hydrophilic surface: 383.454

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 13
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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