INDOFINE-ZINC04349604

MMsINC code: MMs02092057

• Type: Neutral
• Formula: C₂₃H₂₂O₁₃
• SMILES: O1C(COC(=O)C)C(O)C(O)C(O)C1OC1=C(Oc2c(C1=O)c(O)cc(O)c2)c1cc(O)c(O)cc1
• InChI: InChI=1/C23H22O13/c1-8(24)33-7-15-17(29)19(31)20(32)23(35-15)36-22-18(30)16-13(28)5-10(25)6-14(16)34-21(22)9-2-3-11(26)12(27)4-9/h2-6,15,17,19-20,23,25-29,31-32H,7H2,1H3/t15-,17+,19+,20+,23-/m0/s1

Potential Energy
Epot(MMFF94)=167.568 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 506.416 g/mol
• logS: -3.16722
• SlogP: -0.1598
• Reactive groups: 1

Topological Properties

• Globularity: 0.108776
• Sterimol/B1: 2.8979
• Sterimol/B2: 4.5398
• Sterimol/B3: 4.65236
• Sterimol/B4: 9.37978
• Sterimol/L: 15.5303

Surface and Volume Properties

• Accessible surface: 695.569
• Positive charged surface: 466.465
• Negative charged surface: 229.104
• Volume: 416.625
• Hydrophobic surface: 344.97
• Hydrophilic surface: 350.599

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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