NCID-ZINC05461923

MMsINC code: MMs02464058

• Type: Neutral
• Formula: C₂₂H₂₆O₇
• SMILES: O1C2C(c3oc(CC(C(C)=C)C(O)\C=C(\C2OC)/C1=O)c(c3)C(OC)=O)C(C)=C
• InChI: InChI=1/C22H26O7/c1-10(2)12-8-16-13(21(24)27-6)9-17(28-16)18(11(3)4)20-19(26-5)14(7-15(12)23)22(25)29-20/h7,9,12,15,18-20,23H,1,3,8H2,2,4-6H3/b14-7+/t12-,15-,18-,19+,20+/m0/s1

Potential Energy
Epot(MMFF94)=507.892 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 402.443 g/mol
• logS: -4.81372
• SlogP: 2.70197
• Reactive groups: 0

Topological Properties

• Globularity: 0.339736
• Sterimol/B1: 2.998
• Sterimol/B2: 5.2573
• Sterimol/B3: 5.90398
• Sterimol/B4: 5.96062
• Sterimol/L: 11.7093

Surface and Volume Properties

• Accessible surface: 550.46
• Positive charged surface: 378.102
• Negative charged surface: 172.358
• Volume: 359
• Hydrophobic surface: 385.146
• Hydrophilic surface: 165.314

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