 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | P(O)(O)(=O)COCC1OC(N2C=C(C)C(=O)NC2=O)CC1[NH3+] |
| InChI: | InChI=1/C11H18N3O7P/c1-6-3-14(11(16)13-10(6)15)9-2-7(12)8(21-9)4-20-5-22(17,18)19/h3,7-9H,2,4-5,12H2,1H3,(H,13,15,16)(H2,17,18,19)/p+1/t7-,8+,9+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=-20.078 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 336.261 g/mol | logS: 0.45642 | SlogP: -2.7509 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.125852 | Sterimol/B1: 2.65227 | Sterimol/B2: 4.41453 | Sterimol/B3: 4.68064 | |||
| Sterimol/B4: 6.96087 | Sterimol/L: 14.1023 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 543.959 | Positive charged surface: 363.291 | Negative charged surface: 180.668 | Volume: 279.125 | |||
| Hydrophobic surface: 239.911 | Hydrophilic surface: 304.048 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
