NCID-ZINC05574601

MMsINC code: MMs02477104

• Type: Neutral
• Formula: C₂₆H₄₀O₇
• SMILES: O1C(CO)C(O)C(O)C(O)C1OCC1(C2CC=C3C(CCC(C3)(C=C)C)C2(CCC1=O)C)C
• InChI: InChI=1/C26H40O7/c1-5-24(2)10-8-16-15(12-24)6-7-18-25(16,3)11-9-19(28)26(18,4)14-32-23-22(31)21(30)20(29)17(13-27)33-23/h5-6,16-18,20-23,27,29-31H,1,7-14H2,2-4H3/t16-,17-,18+,20+,21+,22+,23-,24+,25+,26-/m0/s1

Potential Energy
Epot(MMFF94)=180.127 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 464.599 g/mol
• logS: -4.61117
• SlogP: 2.1171
• Reactive groups: 0

Topological Properties

• Globularity: 0.0663754
• Sterimol/B1: 2.55309
• Sterimol/B2: 4.38324
• Sterimol/B3: 5.19502
• Sterimol/B4: 7.46113
• Sterimol/L: 18.7459

Surface and Volume Properties

• Accessible surface: 713.676
• Positive charged surface: 518.169
• Negative charged surface: 195.507
• Volume: 451.625
• Hydrophobic surface: 438.123
• Hydrophilic surface: 275.553

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

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