NCID-ZINC04777516

MMsINC code: MMs02404738

• Type: Neutral
• Formula: C₂₂H₂₄O₈
• SMILES: O(C)c1cc(ccc1OC)C1c2cc(OC)c(OC)cc2CC(C(O)=O)C1C(O)=O
• InChI: InChI=1/C22H24O8/c1-27-15-6-5-11(8-16(15)28-2)19-13-10-18(30-4)17(29-3)9-12(13)7-14(21(23)24)20(19)22(25)26/h5-6,8-10,14,19-20H,7H2,1-4H3,(H,23,24)(H,25,26)/t14-,19-,20+/m1/s1

Potential Energy
Epot(MMFF94)=137.971 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 416.426 g/mol
• logS: -2.9524
• SlogP: 2.81057
• Reactive groups: 0

Topological Properties

• Globularity: 0.304405
• Sterimol/B1: 3.9413
• Sterimol/B2: 4.95357
• Sterimol/B3: 5.15759
• Sterimol/B4: 9.04101
• Sterimol/L: 15.5237

Surface and Volume Properties

• Accessible surface: 641.126
• Positive charged surface: 510.781
• Negative charged surface: 130.346
• Volume: 373.125
• Hydrophobic surface: 467.352
• Hydrophilic surface: 173.774

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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