NCID-ZINC04900803

MMsINC code: MMs02415228

• Type: Neutral
• Formula: C₂₆H₂₂O₁₀
• SMILES: O1C(C(O)=O)C(O)C(O)C(O)C1Oc1ccc(cc1)C1(OC(=O)c2c1cccc2)c1ccc(O)cc1
• InChI: InChI=1/C26H22O10/c27-15-9-5-13(6-10-15)26(18-4-2-1-3-17(18)24(33)36-26)14-7-11-16(12-8-14)34-25-21(30)19(28)20(29)22(35-25)23(31)32/h1-12,19-22,25,27-30H,(H,31,32)/t19-,20+,21-,22-,25-,26-/m1/s1

Potential Energy
Epot(MMFF94)=200.016 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 494.452 g/mol
• logS: -4.67367
• SlogP: 1.437
• Reactive groups: 0

Topological Properties

• Globularity: 0.150938
• Sterimol/B1: 2.23518
• Sterimol/B2: 3.16435
• Sterimol/B3: 6.41056
• Sterimol/B4: 9.96742
• Sterimol/L: 15.8339

Surface and Volume Properties

• Accessible surface: 727.522
• Positive charged surface: 420.262
• Negative charged surface: 307.26
• Volume: 421.875
• Hydrophobic surface: 406.554
• Hydrophilic surface: 320.968

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0