INDOFINE-ZINC04349753

MMsINC code: MMs02092093

• Type: Neutral
• Formula: C₂₇H₃₀O₁₄
• SMILES: O1C(C(OC2OC(C)C(O)C(O)C2O)C(O)C(O)C1CO)c1c2OC(=CC(=O)c2c(O)cc1O)c1ccc(O)cc1
• InChI: InChI=1/C27H30O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-7,9,16,19-23,25-31,33-37H,8H2,1H3/t9-,16+,19+,20+,21-,22-,23+,25-,26+,27-/m0/s1

Potential Energy
Epot(MMFF94)=206.52 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 578.523 g/mol
• logS: -3.1545
• SlogP: -1.1182
• Reactive groups: 1

Topological Properties

• Globularity: 0.453488
• Sterimol/B1: 4.38873
• Sterimol/B2: 4.70015
• Sterimol/B3: 7.90064
• Sterimol/B4: 10.1343
• Sterimol/L: 15.6811

Surface and Volume Properties

• Accessible surface: 782.813
• Positive charged surface: 513.836
• Negative charged surface: 268.978
• Volume: 485.625
• Hydrophobic surface: 368.164
• Hydrophilic surface: 414.649

Pharmacophoric Properties

• Hydrogen bond donors: 9
• 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