 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C2C(CC3C(C2)(CCCC23OC2)C)C(C[NH2+]Cc2cc3OCOc3cc2)C1=O |
| InChI: | InChI=1/C23H29NO5/c1-22-5-2-6-23(12-28-23)20(22)8-15-16(21(25)29-19(15)9-22)11-24-10-14-3-4-17-18(7-14)27-13-26-17/h3-4,7,15-16,19-20,24H,2,5-6,8-13H2,1H3/p+1/t15-,16-,19-,20+,22-,23+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=70.2711 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 400.495 g/mol | logS: -4.02525 | SlogP: 2.2721 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0799941 | Sterimol/B1: 2.31303 | Sterimol/B2: 3.66477 | Sterimol/B3: 5.95353 | |||
| Sterimol/B4: 6.35836 | Sterimol/L: 19.4666 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 656.091 | Positive charged surface: 460.874 | Negative charged surface: 195.216 | Volume: 383.625 | |||
| Hydrophobic surface: 506.36 | Hydrophilic surface: 149.731 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 6 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
