NCID-ZINC05461903

MMsINC code: MMs02464052

• Type: Neutral
• Formula: C₂₁H₂₄O₇
• SMILES: O1C2C(c3oc(CC(C(C)=C)C(O)\C=C(\C2O)/C1=O)c(c3)C(OC)=O)C(C)=C
• InChI: InChI=1/C21H24O7/c1-9(2)11-7-15-12(20(24)26-5)8-16(27-15)17(10(3)4)19-18(23)13(6-14(11)22)21(25)28-19/h6,8,11,14,17-19,22-23H,1,3,7H2,2,4-5H3/b13-6+/t11-,14-,17+,18+,19+/m0/s1

Potential Energy
Epot(MMFF94)=188.051 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 388.416 g/mol
• logS: -4.46854
• SlogP: 2.04787
• Reactive groups: 0

Topological Properties

• Globularity: 0.208658
• Sterimol/B1: 3.16171
• Sterimol/B2: 3.78066
• Sterimol/B3: 4.70191
• Sterimol/B4: 8.2392
• Sterimol/L: 12.6311

Surface and Volume Properties

• Accessible surface: 564.589
• Positive charged surface: 415.086
• Negative charged surface: 149.503
• Volume: 355
• Hydrophobic surface: 408.653
• Hydrophilic surface: 155.936

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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