PUBCHEM-ZINC04097890

MMsINC code: MMs03090669

• Type: Neutral
• Formula: C₂₇H₃₈O₇
• SMILES: O(C(=O)C(CC)C)C12C(C3C=C(CC4(O)C(C=C(C)C4=O)C3(O)C(C1)C)COC(=O)C)C2(C)C
• InChI: InChI=1/C27H38O7/c1-8-14(2)23(30)34-26-11-16(4)27(32)19(21(26)24(26,6)7)10-18(13-33-17(5)28)12-25(31)20(27)9-15(3)22(25)29/h9-10,14,16,19-21,31-32H,8,11-13H2,1-7H3/t14-,16+,19-,20+,21+,25+,26-,27+/m0/s1

Potential Energy
Epot(MMFF94)=166.649 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 474.594 g/mol
• logS: -3.582
• SlogP: 3.1271
• Reactive groups: 1

Topological Properties

• Globularity: 0.194253
• Sterimol/B1: 3.03785
• Sterimol/B2: 6.45915
• Sterimol/B3: 6.76928
• Sterimol/B4: 7.88749
• Sterimol/L: 16.8394

Surface and Volume Properties

• Accessible surface: 754.618
• Positive charged surface: 504.362
• Negative charged surface: 250.256
• Volume: 460.375
• Hydrophobic surface: 545.238
• Hydrophilic surface: 209.38

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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