PUBCHEM-ZINC00689765

MMsINC code: MMs02728149

• Type: Neutral
• Formula: C₂₇H₃₈O₈
• SMILES: O(C(=O)C)C1C2=C(CCC1(C=C)C)C1(C(CC2OC(=O)C)C(CCC1OC(=O)C)(C(OC)=O)C)C
• InChI: InChI=1/C27H38O8/c1-9-25(5)12-10-18-22(23(25)35-17(4)30)19(33-15(2)28)14-20-26(6,24(31)32-8)13-11-21(27(18,20)7)34-16(3)29/h9,19-21,23H,1,10-14H2,2-8H3/t19-,20-,21+,23-,25+,26-,27+/m0/s1

Potential Energy
Epot(MMFF94)=197.134 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 490.593 g/mol
• logS: -3.98003
• SlogP: 4.0635
• Reactive groups: 0

Topological Properties

• Globularity: 0.216686
• Sterimol/B1: 2.39967
• Sterimol/B2: 3.68447
• Sterimol/B3: 5.26079
• Sterimol/B4: 11.779
• Sterimol/L: 13.9244

Surface and Volume Properties

• Accessible surface: 704.574
• Positive charged surface: 460.833
• Negative charged surface: 243.741
• Volume: 468.125
• Hydrophobic surface: 537.29
• Hydrophilic surface: 167.284

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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