INDOFINE-ZINC04349485

MMsINC code: MMs02092024

• Type: Neutral
• Formula: C₂₈H₃₂O₁₄
• SMILES: O1C(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C(O)C1Oc1cc(O)c2c(OC(=CC2=O)c2ccc(OC)cc2)c1
• InChI: InChI=1/C28H32O14/c1-11-21(31)23(33)25(35)27(39-11)38-10-19-22(32)24(34)26(36)28(42-19)40-14-7-15(29)20-16(30)9-17(41-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-9,11,19,21-29,31-36H,10H2,1-2H3/t11-,19+,21-,22+,23-,24-,25+,26+,27+,28+/m0/s1

Potential Energy
Epot(MMFF94)=214.687 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: 0.0466917
• Sterimol/B1: 1.969
• Sterimol/B2: 4.00401
• Sterimol/B3: 6.6182
• Sterimol/B4: 10.8081
• Sterimol/L: 22.0941

Surface and Volume Properties

• Accessible surface: 861.777
• Positive charged surface: 592.788
• Negative charged surface: 268.989
• Volume: 508.25
• Hydrophobic surface: 512.965
• Hydrophilic surface: 348.812

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