 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C2C(C=C3C(C2)(CCCC3C)C)C(C[NH+]2CCC(O)(CC2)Cc2ccccc2)C1=O |
| InChI: | InChI=1/C27H37NO3/c1-19-7-6-10-26(2)17-24-21(15-23(19)26)22(25(29)31-24)18-28-13-11-27(30,12-14-28)16-20-8-4-3-5-9-20/h3-5,8-9,15,19,21-22,24,30H,6-7,10-14,16-18H2,1-2H3/p+1/t19-,21+,22+,24+,26+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=71.967 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 424.605 g/mol | logS: -5.25603 | SlogP: 2.95307 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0614861 | Sterimol/B1: 2.51505 | Sterimol/B2: 4.16253 | Sterimol/B3: 4.30088 | |||
| Sterimol/B4: 7.96884 | Sterimol/L: 19.2159 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 707.132 | Positive charged surface: 508.005 | Negative charged surface: 199.127 | Volume: 441.75 | |||
| Hydrophobic surface: 580.781 | Hydrophilic surface: 126.351 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
