NCID-ZINC05395946

MMsINC code: MMs02459303

• Type: Neutral
• Formula: C₂₂H₂₈O₇
• SMILES: O1C2\C=C(\CC(OC(=O)C)\C=C(\CC(OC(=O)\C(=C\C)\C)C2C(=C)C1=O)/CO)/C
• InChI: InChI=1/C22H28O7/c1-6-13(3)21(25)28-19-10-16(11-23)9-17(27-15(5)24)7-12(2)8-18-20(19)14(4)22(26)29-18/h6,8-9,17-20,23H,4,7,10-11H2,1-3,5H3/b12-8-,13-6+,16-9+/t17-,18+,19+,20-/m0/s1

Potential Energy
Epot(MMFF94)=168.271 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 404.459 g/mol
• logS: -3.1389
• SlogP: 2.5527
• Reactive groups: 0

Topological Properties

• Globularity: 0.0722879
• Sterimol/B1: 3.45934
• Sterimol/B2: 3.84145
• Sterimol/B3: 4.89852
• Sterimol/B4: 7.5433
• Sterimol/L: 17.3861

Surface and Volume Properties

• Accessible surface: 648.714
• Positive charged surface: 396.197
• Negative charged surface: 252.517
• Volume: 387.125
• Hydrophobic surface: 425.518
• Hydrophilic surface: 223.196

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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