NCID-ZINC04777515

MMsINC code: MMs02404736

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=129.529 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: 0.223795
• Sterimol/B1: 2.26993
• Sterimol/B2: 4.88721
• Sterimol/B3: 6.99269
• Sterimol/B4: 8.3402
• Sterimol/L: 14.631

Surface and Volume Properties

• Accessible surface: 649.26
• Positive charged surface: 522.404
• Negative charged surface: 126.856
• Volume: 376.25
• Hydrophobic surface: 473.37
• Hydrophilic surface: 175.89

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