INDOFINE-ZINC04349412

MMsINC code: MMs02092007

• Type: Neutral
• Formula: C₂₇H₃₀O₁₄
• SMILES: O1C(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C(O)C1Oc1cc(O)c2c(OC(=CC2=O)c2ccc(O)cc2)c1
• InChI: InChI=1/C27H30O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-8,10,18,20-29,31-36H,9H2,1H3/t10-,18-,20+,21-,22-,23+,24-,25-,26-,27-/m1/s1

Potential Energy
Epot(MMFF94)=195.054 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 578.523 g/mol
• logS: -3.474
• SlogP: -1.2555
• Reactive groups: 1

Topological Properties

• Globularity: 0.042066
• Sterimol/B1: 3.53783
• Sterimol/B2: 3.82028
• Sterimol/B3: 4.27902
• Sterimol/B4: 10.436
• Sterimol/L: 21.8941

Surface and Volume Properties

• Accessible surface: 812.646
• Positive charged surface: 531.05
• Negative charged surface: 281.596
• Volume: 487.875
• Hydrophobic surface: 448.201
• Hydrophilic surface: 364.445

Pharmacophoric Properties

• Hydrogen bond donors: 8
• 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