NCID-ZINC05836779

MMsINC code: MMs02504781

• Type: Neutral
• Formula: C₂₅H₂₄O₁₂
• SMILES: O(C(=O)\C=C/c1cc(O)c(O)cc1)C1C(OC(=O)\C=C/c2cc(O)c(O)cc2)CC(O)(CC1O)C(O)=O
• InChI: InChI=1/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3-,8-4-/t19-,20+,23-,25-/m1/s1

Potential Energy
Epot(MMFF94)=168.649 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 516.455 g/mol
• logS: -3.64966
• SlogP: 1.0296
• Reactive groups: 0

Topological Properties

• Globularity: 0.106695
• Sterimol/B1: 3.46499
• Sterimol/B2: 3.79368
• Sterimol/B3: 5.16762
• Sterimol/B4: 9.90461
• Sterimol/L: 18.7231

Surface and Volume Properties

• Accessible surface: 792.67
• Positive charged surface: 510.391
• Negative charged surface: 282.279
• Volume: 441
• Hydrophobic surface: 428.846
• Hydrophilic surface: 363.824

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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