NCID-ZINC04879216

MMsINC code: MMs02411824

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=197.22 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: 0.243563
• Sterimol/B1: 2.95462
• Sterimol/B2: 4.09345
• Sterimol/B3: 4.8565
• Sterimol/B4: 6.74985
• Sterimol/L: 15.746

Surface and Volume Properties

• Accessible surface: 601.032
• Positive charged surface: 421.126
• Negative charged surface: 179.906
• Volume: 425.375
• Hydrophobic surface: 390.97
• Hydrophilic surface: 210.062

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