 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C=O)C1C23C(CC(C2)C1(C)C)C(C(=O)[O-])C(CC3)C(=O)[O-] |
| InChI: | InChI=1/C16H22O6/c1-15(2)8-5-10-11(13(20)21)9(12(18)19)3-4-16(10,6-8)14(15)22-7-17/h7-11,14H,3-6H2,1-2H3,(H,18,19)(H,20,21)/p-2/t8-,9+,10-,11+,14+,16-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=103.563 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 308.33 g/mol | logS: -2.19644 | SlogP: -0.8936 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.299344 | Sterimol/B1: 2.51267 | Sterimol/B2: 3.67285 | Sterimol/B3: 5.68565 | |||
| Sterimol/B4: 6.72257 | Sterimol/L: 12.2722 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 468.22 | Positive charged surface: 258.641 | Negative charged surface: 209.579 | Volume: 279.75 | |||
| Hydrophobic surface: 240.657 | Hydrophilic surface: 227.563 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 4 | Basic groups: 0 | |||
| 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 | ||||
|
