MICROSOURCE-ZINC03978463

MMsINC code: MMs02189132

• Type: Neutral
• Formula: C₂₄H₂₆O₁₃
• SMILES: O1C(CO)C(O)C(O)C(O)C1Oc1cc2OC=C(C(=O)c2c(O)c1OC)c1cc(OC)c(OC)c(O)c1
• InChI: InChI=1/C24H26O13/c1-32-13-5-9(4-11(26)22(13)33-2)10-8-35-12-6-14(23(34-3)19(29)16(12)17(10)27)36-24-21(31)20(30)18(28)15(7-25)37-24/h4-6,8,15,18,20-21,24-26,28-31H,7H2,1-3H3/t15-,18-,20+,21-,24-/m1/s1

Potential Energy
Epot(MMFF94)=202.753 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 522.459 g/mol
• logS: -3.09895
• SlogP: -0.0815
• Reactive groups: 1

Topological Properties

• Globularity: 0.0668099
• Sterimol/B1: 2.18853
• Sterimol/B2: 2.8601
• Sterimol/B3: 7.02669
• Sterimol/B4: 9.31315
• Sterimol/L: 21.1681

Surface and Volume Properties

• Accessible surface: 777.726
• Positive charged surface: 589.782
• Negative charged surface: 187.945
• Volume: 444.125
• Hydrophobic surface: 486.085
• Hydrophilic surface: 291.641

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 12
• 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