INDOFINE-ZINC04349211

MMsINC code: MMs02091970

• Type: Neutral
• Formula: C₂₈H₃₂O₁₄
• SMILES: O1C(CO)C(O)C(O)C(OC2OC(C)C(O)C(O)C2O)C1Oc1cc(O)c2c(OC(=CC2=O)c2ccc(OC)cc2)c1
• InChI: InChI=1/C28H32O14/c1-11-21(32)23(34)25(36)27(38-11)42-26-24(35)22(33)19(10-29)41-28(26)39-14-7-15(30)20-16(31)9-17(40-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-9,11,19,21-30,32-36H,10H2,1-2H3/t11-,19+,21+,22-,23-,24-,25-,26-,27+,28-/m1/s1

Potential Energy
Epot(MMFF94)=220.926 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 592.55 g/mol
• logS: -3.88633
• SlogP: -0.9525
• Reactive groups: 1

Topological Properties

• Globularity: 0.0820385
• Sterimol/B1: 2.48667
• Sterimol/B2: 4.4032
• Sterimol/B3: 5.30292
• Sterimol/B4: 9.75569
• Sterimol/L: 23.0895

Surface and Volume Properties

• Accessible surface: 854.441
• Positive charged surface: 606.572
• Negative charged surface: 247.869
• Volume: 506.625
• Hydrophobic surface: 513.155
• Hydrophilic surface: 341.286

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 13
• 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