NCID-ZINC05665245

MMsINC code: MMs02485711

• Type: Neutral
• Formula: C₂₂H₂₈O₇
• SMILES: O1C2\C=C(/C)\C(OC(=O)C)\C=C/C(O)(CC(OC(=O)\C(=C\C)\C)C2C(=C)C1=O)C
• InChI: InChI=1/C22H28O7/c1-7-12(2)20(24)29-18-11-22(6,26)9-8-16(27-15(5)23)13(3)10-17-19(18)14(4)21(25)28-17/h7-10,16-19,26H,4,11H2,1-3,5-6H3/b9-8-,12-7+,13-10-/t16-,17+,18-,19-,22+/m0/s1

Potential Energy
Epot(MMFF94)=136.3 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 404.459 g/mol
• logS: -3.581
• SlogP: 2.5511
• Reactive groups: 0

Topological Properties

• Globularity: 0.296423
• Sterimol/B1: 4.13829
• Sterimol/B2: 5.06722
• Sterimol/B3: 5.33534
• Sterimol/B4: 7.27358
• Sterimol/L: 15.7164

Surface and Volume Properties

• Accessible surface: 617.702
• Positive charged surface: 361.702
• Negative charged surface: 255.999
• Volume: 385.375
• Hydrophobic surface: 405.448
• Hydrophilic surface: 212.254

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• 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