PUBCHEM-ZINC04879216

MMsINC code: MMs03181360

• 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/h5,7,10,15,17,19,21-22,28-29H,6,8-9,11-13H2,1-4H3/t15-,17+,19-,21-,22+,23+,24+,25-,26-/m1/s1

Potential Energy
Epot(MMFF94)=232.403 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 458.551 g/mol
• logS: -3.04017
• SlogP: 3.3967
• Reactive groups: 1

Topological Properties

• Globularity: 0.313197
• Sterimol/B1: 2.74532
• Sterimol/B2: 4.37058
• Sterimol/B3: 5.14058
• Sterimol/B4: 7.17925
• Sterimol/L: 14.3444

Surface and Volume Properties

• Accessible surface: 601.134
• Positive charged surface: 445.152
• Negative charged surface: 155.982
• Volume: 423.75
• Hydrophobic surface: 390.712
• Hydrophilic surface: 210.422

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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