PUBCHEM-ZINC05832094

MMsINC code: MMs03406064

• Type: Neutral
• Formula: C₂₂H₂₆O₈
• SMILES: O1C2C(C(=C)C1=O)C(OC(=O)\C(=C/C)\C)CC1(OC1)C1C2(O)C(=CC1OC(=O)C)C
• InChI: InChI=1/C22H26O8/c1-6-10(2)19(24)29-15-8-21(9-27-21)17-14(28-13(5)23)7-11(3)22(17,26)18-16(15)12(4)20(25)30-18/h6-7,14-18,26H,4,8-9H2,1-3,5H3/b10-6-/t14-,15-,16-,17-,18+,21+,22-/m1/s1

Potential Energy
Epot(MMFF94)=144.171 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 418.442 g/mol
• logS: -3.26462
• SlogP: 1.3738
• Reactive groups: 1

Topological Properties

• Globularity: 0.105023
• Sterimol/B1: 2.2475
• Sterimol/B2: 2.52849
• Sterimol/B3: 4.80937
• Sterimol/B4: 9.49206
• Sterimol/L: 16.353

Surface and Volume Properties

• Accessible surface: 646.023
• Positive charged surface: 367.649
• Negative charged surface: 278.374
• Volume: 384.25
• Hydrophobic surface: 447.164
• Hydrophilic surface: 198.859

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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