 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C)c1c(OC)cc(cc1OC)\C=C/1\CC2C3C(CCC2(C)C\1=O)c1c(cc(OCC[NH +]2CCCC2)cc1)CC3 |
| InChI: | InChI=1/C34H43NO5/c1-34-12-11-27-26-10-8-25(40-16-15-35-13-5-6-14-35)20-23(26)7-9-28(27)29(34)21-24(33(34)36)17-22-18-30(37-2)32(39-4)31(19-22)38-3/h8,10,17-20,27-29H,5-7,9,11-16,21H2,1-4H3/p+1/b24-17+/t27-,28-,29+,34+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=154.435 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 546.728 g/mol | logS: -7.18347 | SlogP: 4.88857 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0531141 | Sterimol/B1: 2.17537 | Sterimol/B2: 3.88848 | Sterimol/B3: 7.90743 | |||
| Sterimol/B4: 8.30789 | Sterimol/L: 23.6717 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 912.665 | Positive charged surface: 741.647 | Negative charged surface: 171.018 | Volume: 558.25 | |||
| Hydrophobic surface: 818.504 | Hydrophilic surface: 94.161 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
|
