PUBCHEM-ZINC05831993

MMsINC code: MMs03406022

• Type: Neutral
• Formula: C₂₂H₂₈O₈
• SMILES: O1C2\C=C(/CO)\C(OC(=O)C)CC(O)/C(=C/C(OC(=O)\C(=C/C)\C)C2C(=C)C1=O)/C
• InChI: InChI=1/C22H28O8/c1-6-11(2)21(26)29-18-7-12(3)16(25)9-17(28-14(5)24)15(10-23)8-19-20(18)13(4)22(27)30-19/h6-8,16-20,23,25H,4,9-10H2,1-3,5H3/b11-6-,12-7+,15-8-/t16-,17-,18+,19+,20+/m0/s1

Potential Energy
Epot(MMFF94)=103.033 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 420.458 g/mol
• logS: -3.06084
• SlogP: 1.5235
• Reactive groups: 0

Topological Properties

• Globularity: 0.294773
• Sterimol/B1: 3.63016
• Sterimol/B2: 4.50675
• Sterimol/B3: 6.16303
• Sterimol/B4: 8.17416
• Sterimol/L: 14.8126

Surface and Volume Properties

• Accessible surface: 641.509
• Positive charged surface: 401.151
• Negative charged surface: 240.358
• Volume: 394
• Hydrophobic surface: 397.453
• Hydrophilic surface: 244.056

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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