PUBCHEM-ZINC05854943

MMsINC code: MMs03419077

• Type: Neutral
• Formula: C₂₂H₂₀O₆
• SMILES: Oc1c2c(cccc2)c(cc1C(O)=O)C/C(=C/C(C(=O)C)=C(O)O)/C=C/C=C
• InChI: InChI=1/C22H20O6/c1-3-4-7-14(11-18(13(2)23)21(25)26)10-15-12-19(22(27)28)20(24)17-9-6-5-8-16(15)17/h3-9,11-12,24-26H,1,10H2,2H3,(H,27,28)/b7-4+,14-11+

Potential Energy
Epot(MMFF94)=124.02 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 380.396 g/mol
• logS: -6.49609
• SlogP: 4.37127
• Reactive groups: 1

Topological Properties

• Globularity: 0.225106
• Sterimol/B1: 2.96772
• Sterimol/B2: 3.19976
• Sterimol/B3: 5.76258
• Sterimol/B4: 8.64266
• Sterimol/L: 13.8128

Surface and Volume Properties

• Accessible surface: 605.866
• Positive charged surface: 370.975
• Negative charged surface: 227.81
• Volume: 357.375
• Hydrophobic surface: 339.946
• Hydrophilic surface: 265.92

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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