NCID-ZINC04972865

MMsINC code: MMs02421636

• Type: Neutral
• Formula: C₂₂H₂₈O₇
• SMILES: O1C2\C=C(/C)\C(OC(=O)C)CC(O)/C(=C\C(OC(=O)\C(=C/C)\C)C2C(=C)C1=O)/C
• InChI: InChI=1/C22H28O7/c1-7-11(2)21(25)28-18-8-12(3)16(24)10-17(27-15(6)23)13(4)9-19-20(18)14(5)22(26)29-19/h7-9,16-20,24H,5,10H2,1-4,6H3/b11-7-,12-8-,13-9-/t16-,17+,18+,19-,20-/m1/s1

Potential Energy
Epot(MMFF94)=113.87 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 404.459 g/mol
• logS: -3.27074
• SlogP: 2.5511
• Reactive groups: 0

Topological Properties

• Globularity: 0.398901
• Sterimol/B1: 5.01983
• Sterimol/B2: 5.52347
• Sterimol/B3: 6.18584
• Sterimol/B4: 7.23608
• Sterimol/L: 14.7575

Surface and Volume Properties

• Accessible surface: 637.538
• Positive charged surface: 377.067
• Negative charged surface: 260.472
• Volume: 386.125
• Hydrophobic surface: 449.801
• Hydrophilic surface: 187.737

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