NCID-ZINC04918969

MMsINC code: MMs02416199

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

Potential Energy
Epot(MMFF94)=185.24 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: 0.0734642
• Sterimol/B1: 4.09419
• Sterimol/B2: 4.64421
• Sterimol/B3: 5.30112
• Sterimol/B4: 7.32197
• Sterimol/L: 20.5891

Surface and Volume Properties

• Accessible surface: 785.171
• Positive charged surface: 482.122
• Negative charged surface: 303.049
• Volume: 437.25
• Hydrophobic surface: 422.227
• Hydrophilic surface: 362.944

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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