NCID-ZINC04879223

MMsINC code: MMs02411825

• Type: Neutral
• Formula: C₂₆H₃₄O₇
• SMILES: O1COC2(OCOC2)C12C1(CC(O)C3C(C1CC2C)C=C(C1=CC(=O)C(CC13C)C=O)C)C
• InChI: InChI=1/C26H34O7/c1-14-5-17-19-6-15(2)26(25(32-13-33-26)11-30-12-31-25)24(19,4)9-21(29)22(17)23(3)8-16(10-27)20(28)7-18(14)23/h5,7,10,15-17,19,21-22,29H,6,8-9,11-13H2,1-4H3/t15-,16-,17-,19+,21+,22-,23-,24-,25+,26+/m0/s1

Potential Energy
Epot(MMFF94)=225.661 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 458.551 g/mol
• logS: -3.25836
• SlogP: 2.7699
• Reactive groups: 1

Topological Properties

• Globularity: 0.244411
• Sterimol/B1: 3.16097
• Sterimol/B2: 4.22033
• Sterimol/B3: 5.27667
• Sterimol/B4: 5.67039
• Sterimol/L: 15.8617

Surface and Volume Properties

• Accessible surface: 606.084
• Positive charged surface: 425.95
• Negative charged surface: 180.133
• Volume: 415.25
• Hydrophobic surface: 395.418
• Hydrophilic surface: 210.666

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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: 0