 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(C(CC(=O)[O-])C(=O)[O-])CC(OC1CC2=CCC3C4CCC(C(CCC(C(C)C)CC) C)C4(CCC3C2(CC1)C)C)=O |
| InChI: | InChI=1/C35H56O6S/c1-7-23(21(2)3)9-8-22(4)27-12-13-28-26-11-10-24-18-25(14-16-34(24,5)29(26)15-17-35(27,28)6)41-32(38)20-42-30(33(39)40)19-31(36)37/h10,21-23,25-30H,7-9,11-20H2,1-6H3,(H,36,37)(H,39,40)/p-2/t22-,23-,25+,26+,27-,28+,29+,30+,34+,35-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=138.525 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 602.877 g/mol | logS: -13.3645 | SlogP: 5.5674 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.037258 | Sterimol/B1: 2.27379 | Sterimol/B2: 3.78449 | Sterimol/B3: 5.39398 | |||
| Sterimol/B4: 7.22524 | Sterimol/L: 28.0007 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 964.013 | Positive charged surface: 638.489 | Negative charged surface: 325.524 | Volume: 619.375 | |||
| Hydrophobic surface: 632.368 | Hydrophilic surface: 331.645 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 10 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
|
