 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC12C(CC3C(=C1O)C(=O)c1c(cccc1O)C3(O)C)C(N(C)C)C(=O)C(C(=O)N CN1CCCC1)=C2O |
| InChI: | InChI=1/C27H33N3O8/c1-26(37)13-7-6-8-16(31)17(13)21(32)18-14(26)11-15-20(29(2)3)22(33)19(24(35)27(15,38)23(18)34)25(36)28-12-30-9-4-5-10-30/h6-8,14-15,20,31,34-35,37-38H,4-5,9-12H2,1-3H3,(H,28,36)/t14-,15-,20-,26+,27-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=159.716 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 527.574 g/mol | logS: -2.64119 | SlogP: 0.7813 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.125521 | Sterimol/B1: 2.25565 | Sterimol/B2: 6.0985 | Sterimol/B3: 6.63418 | |||
| Sterimol/B4: 6.95907 | Sterimol/L: 18.19 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 756.116 | Positive charged surface: 547.468 | Negative charged surface: 208.648 | Volume: 471.75 | |||
| Hydrophobic surface: 498.146 | Hydrophilic surface: 257.97 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 8 | Hydrogen bond acceptors: 10 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
|
